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-f018bb4b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-f018bb4b/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-f018bb4b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-f018bb4b/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-f018bb4b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-f018bb4b/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-f018bb4b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-f018bb4b/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-f018bb4b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-f018bb4b/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-f018bb4b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-f018bb4b/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-f018bb4b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-f018bb4b/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-f018bb4b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-f018bb4b/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-f018bb4b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-f018bb4b/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-f018bb4b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-f018bb4b/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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -503.292817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.292817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.292817 (E_RNA) where: Base-Base interactions energy: -290.914 where: short stacking energy: -171.618 Base-Backbone interact. energy: 0.223 local terms energy: -212.601348 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -32.332 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: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -356.756798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.756798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.756798 (E_RNA) where: Base-Base interactions energy: -211.455 where: short stacking energy: -125.543 Base-Backbone interact. energy: -0.367 local terms energy: -144.935286 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -10.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -507.910672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.910672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.910672 (E_RNA) where: Base-Base interactions energy: -295.008 where: short stacking energy: -172.848 Base-Backbone interact. energy: -1.184 local terms energy: -211.719175 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -37.103 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -441.122573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.122573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.122573 (E_RNA) where: Base-Base interactions energy: -237.542 where: short stacking energy: -164.062 Base-Backbone interact. energy: 1.770 local terms energy: -205.349885 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -39.019 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: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -465.754158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.754158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.754158 (E_RNA) where: Base-Base interactions energy: -264.082 where: short stacking energy: -148.267 Base-Backbone interact. energy: -1.144 local terms energy: -200.527520 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -26.202 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: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -440.339755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.339755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.339755 (E_RNA) where: Base-Base interactions energy: -245.407 where: short stacking energy: -132.387 Base-Backbone interact. energy: -1.417 local terms energy: -193.515910 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -30.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -525.613012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.613012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.613012 (E_RNA) where: Base-Base interactions energy: -317.811 where: short stacking energy: -184.056 Base-Backbone interact. energy: -0.829 local terms energy: -206.973967 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -48.297 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -33.999 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: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -557.296141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.296141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.296141 (E_RNA) where: Base-Base interactions energy: -350.319 where: short stacking energy: -176.666 Base-Backbone interact. energy: 1.381 local terms energy: -208.358108 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -427.912618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.912618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.912618 (E_RNA) where: Base-Base interactions energy: -228.364 where: short stacking energy: -137.290 Base-Backbone interact. energy: -0.312 local terms energy: -199.236470 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -35.048 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: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -481.323067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.323067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.323067 (E_RNA) where: Base-Base interactions energy: -298.687 where: short stacking energy: -141.812 Base-Backbone interact. energy: -1.260 local terms energy: -181.375988 where: bonds (distance) C4'-P energy: -47.277 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -24.731 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: 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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -322.208270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.208270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.208270 (E_RNA) where: Base-Base interactions energy: -160.078 where: short stacking energy: -99.073 Base-Backbone interact. energy: -0.613 local terms energy: -161.517408 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -14.233 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: 5 Temperature: 1.200000 Total energy: -298.381277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.381277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.381277 (E_RNA) where: Base-Base interactions energy: -145.390 where: short stacking energy: -102.680 Base-Backbone interact. energy: -1.329 local terms energy: -151.663017 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -9.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -552.780585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.780585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.780585 (E_RNA) where: Base-Base interactions energy: -342.283 where: short stacking energy: -178.638 Base-Backbone interact. energy: -0.668 local terms energy: -209.830279 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -46.714 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: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -536.422938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.422938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.422938 (E_RNA) where: Base-Base interactions energy: -341.993 where: short stacking energy: -181.856 Base-Backbone interact. energy: -1.135 local terms energy: -193.294834 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -534.533027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.533027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.533027 (E_RNA) where: Base-Base interactions energy: -330.729 where: short stacking energy: -150.506 Base-Backbone interact. energy: -0.827 local terms energy: -202.976424 where: bonds (distance) C4'-P energy: -49.616 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -33.763 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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -411.887492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.887492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.887492 (E_RNA) where: Base-Base interactions energy: -204.194 where: short stacking energy: -132.424 Base-Backbone interact. energy: -1.430 local terms energy: -206.263261 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -35.326 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: 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: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -402.959424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.959424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.959424 (E_RNA) where: Base-Base interactions energy: -239.396 where: short stacking energy: -114.765 Base-Backbone interact. energy: 2.110 local terms energy: -165.673401 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -17.877 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: 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: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -238.121183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.121183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.121183 (E_RNA) where: Base-Base interactions energy: -99.112 where: short stacking energy: -77.061 Base-Backbone interact. energy: -0.050 local terms energy: -138.959201 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -586.535597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.535597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.535597 (E_RNA) where: Base-Base interactions energy: -365.780 where: short stacking energy: -178.491 Base-Backbone interact. energy: -0.576 local terms energy: -220.179586 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -43.965 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: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -548.125595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.125595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.125595 (E_RNA) where: Base-Base interactions energy: -337.773 where: short stacking energy: -175.336 Base-Backbone interact. energy: 0.484 local terms energy: -210.836813 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -53.103 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -42.699 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: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -509.606351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.606351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.606351 (E_RNA) where: Base-Base interactions energy: -308.089 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.594 local terms energy: -200.923287 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -36.091 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: 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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -400.719256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.719256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.719256 (E_RNA) where: Base-Base interactions energy: -232.481 where: short stacking energy: -115.640 Base-Backbone interact. energy: -1.038 local terms energy: -167.200185 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -20.585 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: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -446.510290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.510290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.510290 (E_RNA) where: Base-Base interactions energy: -259.592 where: short stacking energy: -125.506 Base-Backbone interact. energy: 0.262 local terms energy: -187.180109 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -28.175 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: 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: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -219.436098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.436098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.436098 (E_RNA) where: Base-Base interactions energy: -87.997 where: short stacking energy: -73.269 Base-Backbone interact. energy: -0.735 local terms energy: -130.704357 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -2.985 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: 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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -603.670282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.670282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.670282 (E_RNA) where: Base-Base interactions energy: -388.339 where: short stacking energy: -183.347 Base-Backbone interact. energy: -0.943 local terms energy: -214.388185 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -49.744 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: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -531.528470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.528470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.528470 (E_RNA) where: Base-Base interactions energy: -324.829 where: short stacking energy: -170.603 Base-Backbone interact. energy: -0.007 local terms energy: -206.692139 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -527.448458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.448458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.448458 (E_RNA) where: Base-Base interactions energy: -335.158 where: short stacking energy: -150.557 Base-Backbone interact. energy: -1.790 local terms energy: -190.500510 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -28.799 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: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -464.878338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.878338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.878338 (E_RNA) where: Base-Base interactions energy: -291.254 where: short stacking energy: -144.222 Base-Backbone interact. energy: -0.458 local terms energy: -173.166432 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -460.543761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.543761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.543761 (E_RNA) where: Base-Base interactions energy: -302.170 where: short stacking energy: -138.977 Base-Backbone interact. energy: 0.684 local terms energy: -159.057654 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -19.884 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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -365.732818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.732818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.732818 (E_RNA) where: Base-Base interactions energy: -210.457 where: short stacking energy: -115.642 Base-Backbone interact. energy: -0.435 local terms energy: -154.841055 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -7.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -220.908907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.908907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.908907 (E_RNA) where: Base-Base interactions energy: -84.217 where: short stacking energy: -75.028 Base-Backbone interact. energy: -1.444 local terms energy: -135.247326 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -201.264395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.264395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.264395 (E_RNA) where: Base-Base interactions energy: -82.905 where: short stacking energy: -70.921 Base-Backbone interact. energy: -0.417 local terms energy: -117.941805 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -3.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -639.349059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.349059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.349059 (E_RNA) where: Base-Base interactions energy: -436.140 where: short stacking energy: -190.451 Base-Backbone interact. energy: 0.179 local terms energy: -203.387708 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -48.553 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: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -550.780237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.780237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.780237 (E_RNA) where: Base-Base interactions energy: -328.442 where: short stacking energy: -169.006 Base-Backbone interact. energy: -2.799 local terms energy: -219.539846 where: bonds (distance) C4'-P energy: -50.646 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -40.009 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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -522.872181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.872181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.872181 (E_RNA) where: Base-Base interactions energy: -329.280 where: short stacking energy: -152.915 Base-Backbone interact. energy: -0.550 local terms energy: -193.042793 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -29.407 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: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -526.271351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.271351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.271351 (E_RNA) where: Base-Base interactions energy: -337.817 where: short stacking energy: -158.124 Base-Backbone interact. energy: -3.379 local terms energy: -185.075269 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -37.038 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: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -404.851622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.851622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.851622 (E_RNA) where: Base-Base interactions energy: -237.055 where: short stacking energy: -116.916 Base-Backbone interact. energy: -0.798 local terms energy: -166.999050 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -24.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -386.870871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.870871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.870871 (E_RNA) where: Base-Base interactions energy: -227.688 where: short stacking energy: -125.607 Base-Backbone interact. energy: -1.104 local terms energy: -158.078844 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -18.371 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: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -409.574364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.574364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.574364 (E_RNA) where: Base-Base interactions energy: -251.752 where: short stacking energy: -116.082 Base-Backbone interact. energy: 0.084 local terms energy: -157.906718 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -15.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -240.787629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.787629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.787629 (E_RNA) where: Base-Base interactions energy: -103.684 where: short stacking energy: -85.485 Base-Backbone interact. energy: 1.115 local terms energy: -138.219139 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -12.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -211.582554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.582554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.582554 (E_RNA) where: Base-Base interactions energy: -94.316 where: short stacking energy: -52.911 Base-Backbone interact. energy: -1.500 local terms energy: -115.766088 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: 8.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -642.468694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.468694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.468694 (E_RNA) where: Base-Base interactions energy: -411.377 where: short stacking energy: -182.531 Base-Backbone interact. energy: -1.424 local terms energy: -229.667388 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -32.022 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: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -594.595537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.595537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.595537 (E_RNA) where: Base-Base interactions energy: -387.685 where: short stacking energy: -168.008 Base-Backbone interact. energy: -1.299 local terms energy: -205.611215 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -43.477 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: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -569.510849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.510849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.510849 (E_RNA) where: Base-Base interactions energy: -355.119 where: short stacking energy: -185.111 Base-Backbone interact. energy: -0.723 local terms energy: -213.668241 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -45.154 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: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -509.872430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.872430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.872430 (E_RNA) where: Base-Base interactions energy: -321.693 where: short stacking energy: -143.916 Base-Backbone interact. energy: -1.325 local terms energy: -186.854472 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -34.725 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: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -411.925171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.925171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.925171 (E_RNA) where: Base-Base interactions energy: -241.506 where: short stacking energy: -113.656 Base-Backbone interact. energy: -0.869 local terms energy: -169.550137 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -21.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -389.633406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.633406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.633406 (E_RNA) where: Base-Base interactions energy: -216.500 where: short stacking energy: -124.990 Base-Backbone interact. energy: -0.423 local terms energy: -172.710829 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -29.076 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: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -379.277704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.277704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.277704 (E_RNA) where: Base-Base interactions energy: -223.254 where: short stacking energy: -113.214 Base-Backbone interact. energy: 0.364 local terms energy: -156.387734 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -15.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -246.830727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.830727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.830727 (E_RNA) where: Base-Base interactions energy: -98.237 where: short stacking energy: -93.916 Base-Backbone interact. energy: -1.201 local terms energy: -147.392939 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -7.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -230.595957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.595957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.595957 (E_RNA) where: Base-Base interactions energy: -126.714 where: short stacking energy: -83.687 Base-Backbone interact. energy: 2.424 local terms energy: -106.306789 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -11.709 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: 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: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -684.835539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.835539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.835539 (E_RNA) where: Base-Base interactions energy: -450.391 where: short stacking energy: -190.870 Base-Backbone interact. energy: -0.749 local terms energy: -233.695378 where: bonds (distance) C4'-P energy: -50.285 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -54.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -580.603749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.603749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.603749 (E_RNA) where: Base-Base interactions energy: -356.340 where: short stacking energy: -190.552 Base-Backbone interact. energy: -0.479 local terms energy: -223.784981 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -30.789 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: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -588.096841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.096841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.096841 (E_RNA) where: Base-Base interactions energy: -373.400 where: short stacking energy: -181.670 Base-Backbone interact. energy: 1.188 local terms energy: -215.885018 where: bonds (distance) C4'-P energy: -50.859 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -28.890 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: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -548.767735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.767735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.767735 (E_RNA) where: Base-Base interactions energy: -349.848 where: short stacking energy: -156.747 Base-Backbone interact. energy: -1.145 local terms energy: -197.775218 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -25.050 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: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -453.250136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.250136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.250136 (E_RNA) where: Base-Base interactions energy: -258.262 where: short stacking energy: -142.430 Base-Backbone interact. energy: -0.550 local terms energy: -194.438008 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -30.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -429.425104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.425104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.425104 (E_RNA) where: Base-Base interactions energy: -262.477 where: short stacking energy: -149.782 Base-Backbone interact. energy: 1.340 local terms energy: -168.287603 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -32.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -338.276477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.276477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.276477 (E_RNA) where: Base-Base interactions energy: -167.164 where: short stacking energy: -104.479 Base-Backbone interact. energy: -0.200 local terms energy: -170.912344 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -21.750 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: 11 Temperature: 1.250000 Total energy: -244.073244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.073244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.073244 (E_RNA) where: Base-Base interactions energy: -92.290 where: short stacking energy: -55.493 Base-Backbone interact. energy: -1.020 local terms energy: -150.763829 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: 0.543 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: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -220.502418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.502418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.502418 (E_RNA) where: Base-Base interactions energy: -83.383 where: short stacking energy: -54.191 Base-Backbone interact. energy: -1.281 local terms energy: -135.838986 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: 4.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -708.948337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.948337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.948337 (E_RNA) where: Base-Base interactions energy: -480.316 where: short stacking energy: -203.602 Base-Backbone interact. energy: -1.421 local terms energy: -227.210748 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -60.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -584.696772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.696772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.696772 (E_RNA) where: Base-Base interactions energy: -367.788 where: short stacking energy: -184.412 Base-Backbone interact. energy: -0.582 local terms energy: -216.326969 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -30.155 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: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -571.086323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.086323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.086323 (E_RNA) where: Base-Base interactions energy: -374.618 where: short stacking energy: -172.291 Base-Backbone interact. energy: -0.896 local terms energy: -195.572488 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -573.966901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.966901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.966901 (E_RNA) where: Base-Base interactions energy: -356.560 where: short stacking energy: -172.553 Base-Backbone interact. energy: -0.458 local terms energy: -216.948534 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -420.282448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.282448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.282448 (E_RNA) where: Base-Base interactions energy: -252.099 where: short stacking energy: -130.130 Base-Backbone interact. energy: -0.639 local terms energy: -167.543785 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -410.349716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.349716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.349716 (E_RNA) where: Base-Base interactions energy: -239.037 where: short stacking energy: -115.536 Base-Backbone interact. energy: -1.050 local terms energy: -170.262988 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -24.419 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: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -262.921667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.921667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.921667 (E_RNA) where: Base-Base interactions energy: -130.764 where: short stacking energy: -83.819 Base-Backbone interact. energy: -0.574 local terms energy: -131.583118 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -2.935 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: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -258.700496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.700496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.700496 (E_RNA) where: Base-Base interactions energy: -124.937 where: short stacking energy: -71.085 Base-Backbone interact. energy: 0.338 local terms energy: -134.101205 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -6.194 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: 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: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -207.238863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.238863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.238863 (E_RNA) where: Base-Base interactions energy: -65.917 where: short stacking energy: -56.020 Base-Backbone interact. energy: -1.179 local terms energy: -140.143131 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -6.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -710.567536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.567536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.567536 (E_RNA) where: Base-Base interactions energy: -472.608 where: short stacking energy: -202.403 Base-Backbone interact. energy: 0.090 local terms energy: -238.049087 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -52.810 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -61.740 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: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -580.624723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.624723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.624723 (E_RNA) where: Base-Base interactions energy: -355.263 where: short stacking energy: -183.543 Base-Backbone interact. energy: -1.913 local terms energy: -223.449198 where: bonds (distance) C4'-P energy: -46.783 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -49.023 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: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -546.400859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.400859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.400859 (E_RNA) where: Base-Base interactions energy: -353.484 where: short stacking energy: -169.889 Base-Backbone interact. energy: 0.459 local terms energy: -193.375852 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -40.784 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: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -573.100410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.100410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.100410 (E_RNA) where: Base-Base interactions energy: -372.033 where: short stacking energy: -178.490 Base-Backbone interact. energy: -0.418 local terms energy: -200.650122 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -30.433 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: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -432.730871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.730871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.730871 (E_RNA) where: Base-Base interactions energy: -243.666 where: short stacking energy: -140.773 Base-Backbone interact. energy: -1.050 local terms energy: -188.014134 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -35.448 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: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -378.642359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.642359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.642359 (E_RNA) where: Base-Base interactions energy: -215.464 where: short stacking energy: -98.767 Base-Backbone interact. energy: -1.761 local terms energy: -161.417528 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -12.595 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: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -292.423022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.423022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.423022 (E_RNA) where: Base-Base interactions energy: -140.208 where: short stacking energy: -93.286 Base-Backbone interact. energy: 0.323 local terms energy: -152.537958 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -9.731 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: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -224.304804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.304804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.304804 (E_RNA) where: Base-Base interactions energy: -100.246 where: short stacking energy: -75.197 Base-Backbone interact. energy: -0.792 local terms energy: -123.267483 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -4.053 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: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -269.833869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.833869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.833869 (E_RNA) where: Base-Base interactions energy: -122.294 where: short stacking energy: -79.321 Base-Backbone interact. energy: -0.536 local terms energy: -147.003596 where: bonds (distance) C4'-P energy: -48.554 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -8.537 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: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -227.051401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.051401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.051401 (E_RNA) where: Base-Base interactions energy: -82.517 where: short stacking energy: -66.170 Base-Backbone interact. energy: -0.798 local terms energy: -143.736731 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: 4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -707.837318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.837318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.837318 (E_RNA) where: Base-Base interactions energy: -476.792 where: short stacking energy: -212.091 Base-Backbone interact. energy: -1.264 local terms energy: -229.780906 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -35.316 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: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -571.578565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.578565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.578565 (E_RNA) where: Base-Base interactions energy: -373.137 where: short stacking energy: -171.822 Base-Backbone interact. energy: -0.394 local terms energy: -198.047501 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -39.141 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: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -601.142866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.142866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.142866 (E_RNA) where: Base-Base interactions energy: -397.957 where: short stacking energy: -177.900 Base-Backbone interact. energy: 1.091 local terms energy: -204.277174 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -45.576 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: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -520.718644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.718644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.718644 (E_RNA) where: Base-Base interactions energy: -334.074 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.606 local terms energy: -186.038214 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -412.239086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.239086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.239086 (E_RNA) where: Base-Base interactions energy: -235.143 where: short stacking energy: -117.539 Base-Backbone interact. energy: 0.823 local terms energy: -177.919737 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -15.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -386.483888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.483888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.483888 (E_RNA) where: Base-Base interactions energy: -219.908 where: short stacking energy: -105.748 Base-Backbone interact. energy: -1.393 local terms energy: -165.183220 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -12.769 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: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -280.449088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.449088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.449088 (E_RNA) where: Base-Base interactions energy: -143.023 where: short stacking energy: -85.987 Base-Backbone interact. energy: -0.405 local terms energy: -137.020811 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -0.397 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: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -326.463914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.463914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.463914 (E_RNA) where: Base-Base interactions energy: -162.378 where: short stacking energy: -98.747 Base-Backbone interact. energy: 0.114 local terms energy: -164.199258 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -26.849 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: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -217.604702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.604702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.604702 (E_RNA) where: Base-Base interactions energy: -72.417 where: short stacking energy: -59.496 Base-Backbone interact. energy: -0.064 local terms energy: -145.123652 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: 3.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -205.590275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.590275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.590275 (E_RNA) where: Base-Base interactions energy: -91.630 where: short stacking energy: -61.109 Base-Backbone interact. energy: -1.194 local terms energy: -112.766873 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: 6.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -712.888812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.888812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.888812 (E_RNA) where: Base-Base interactions energy: -467.348 where: short stacking energy: -210.987 Base-Backbone interact. energy: -2.161 local terms energy: -243.380069 where: bonds (distance) C4'-P energy: -53.106 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -58.297 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: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -656.263832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.263832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.263832 (E_RNA) where: Base-Base interactions energy: -433.231 where: short stacking energy: -201.022 Base-Backbone interact. energy: -0.300 local terms energy: -222.732627 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -52.356 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: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -568.930470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.930470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.930470 (E_RNA) where: Base-Base interactions energy: -366.681 where: short stacking energy: -190.248 Base-Backbone interact. energy: 0.171 local terms energy: -202.420765 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -509.048055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.048055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.048055 (E_RNA) where: Base-Base interactions energy: -302.353 where: short stacking energy: -155.192 Base-Backbone interact. energy: 1.406 local terms energy: -208.101697 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -28.264 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: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -468.299153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.299153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.299153 (E_RNA) where: Base-Base interactions energy: -296.051 where: short stacking energy: -151.063 Base-Backbone interact. energy: 2.830 local terms energy: -175.078852 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -27.434 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: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -399.033226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.033226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.033226 (E_RNA) where: Base-Base interactions energy: -226.587 where: short stacking energy: -149.787 Base-Backbone interact. energy: -0.731 local terms energy: -171.714870 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -20.101 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: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -255.647640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.647640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.647640 (E_RNA) where: Base-Base interactions energy: -114.449 where: short stacking energy: -67.913 Base-Backbone interact. energy: 0.579 local terms energy: -141.777547 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: 1.117 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: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -330.745906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.745906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.745906 (E_RNA) where: Base-Base interactions energy: -179.828 where: short stacking energy: -104.238 Base-Backbone interact. energy: -1.035 local terms energy: -149.882929 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -9.937 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: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -205.979303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.979303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.979303 (E_RNA) where: Base-Base interactions energy: -86.737 where: short stacking energy: -62.136 Base-Backbone interact. energy: 2.210 local terms energy: -121.452850 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: 5.102 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: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -201.482803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.482803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.482803 (E_RNA) where: Base-Base interactions energy: -75.213 where: short stacking energy: -68.766 Base-Backbone interact. energy: 0.405 local terms energy: -126.674767 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -0.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -709.034388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.034388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.034388 (E_RNA) where: Base-Base interactions energy: -474.252 where: short stacking energy: -204.817 Base-Backbone interact. energy: 0.033 local terms energy: -234.815399 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -59.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -663.559433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.559433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.559433 (E_RNA) where: Base-Base interactions energy: -436.238 where: short stacking energy: -187.383 Base-Backbone interact. energy: -0.499 local terms energy: -226.822443 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -61.084 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: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -569.057240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.057240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.057240 (E_RNA) where: Base-Base interactions energy: -350.697 where: short stacking energy: -163.270 Base-Backbone interact. energy: -1.394 local terms energy: -216.966263 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -49.527 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: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -522.188348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.188348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.188348 (E_RNA) where: Base-Base interactions energy: -323.948 where: short stacking energy: -165.887 Base-Backbone interact. energy: -2.873 local terms energy: -195.367511 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -42.593 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: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -489.731276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.731276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.731276 (E_RNA) where: Base-Base interactions energy: -320.844 where: short stacking energy: -124.768 Base-Backbone interact. energy: 0.802 local terms energy: -169.689521 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -28.549 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: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -394.845390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.845390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.845390 (E_RNA) where: Base-Base interactions energy: -222.976 where: short stacking energy: -139.035 Base-Backbone interact. energy: -1.755 local terms energy: -170.115279 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -27.841 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: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -359.865671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.865671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.865671 (E_RNA) where: Base-Base interactions energy: -208.337 where: short stacking energy: -109.516 Base-Backbone interact. energy: -1.252 local terms energy: -150.276851 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -8.317 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: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -274.986338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.986338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.986338 (E_RNA) where: Base-Base interactions energy: -132.708 where: short stacking energy: -87.835 Base-Backbone interact. energy: -1.614 local terms energy: -140.664454 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -227.651595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.651595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.651595 (E_RNA) where: Base-Base interactions energy: -86.371 where: short stacking energy: -68.800 Base-Backbone interact. energy: -0.773 local terms energy: -140.507406 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -4.684 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: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -201.329690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.329690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.329690 (E_RNA) where: Base-Base interactions energy: -71.222 where: short stacking energy: -38.468 Base-Backbone interact. energy: 0.870 local terms energy: -130.977220 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -19.105 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: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -694.354695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.354695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.354695 (E_RNA) where: Base-Base interactions energy: -469.793 where: short stacking energy: -203.960 Base-Backbone interact. energy: -1.914 local terms energy: -222.647787 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -52.158 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: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -692.177381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.177381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.177381 (E_RNA) where: Base-Base interactions energy: -461.541 where: short stacking energy: -217.724 Base-Backbone interact. energy: -2.167 local terms energy: -228.469247 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -64.120 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: 17 Temperature: 1.000000 Total energy: -564.248943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.248943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.248943 (E_RNA) where: Base-Base interactions energy: -371.717 where: short stacking energy: -155.478 Base-Backbone interact. energy: -1.031 local terms energy: -191.500735 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -541.841126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.841126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.841126 (E_RNA) where: Base-Base interactions energy: -340.369 where: short stacking energy: -148.694 Base-Backbone interact. energy: -0.770 local terms energy: -200.702048 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -42.024 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: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -533.266639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.266639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.266639 (E_RNA) where: Base-Base interactions energy: -346.566 where: short stacking energy: -166.802 Base-Backbone interact. energy: -2.823 local terms energy: -183.877458 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -35.025 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: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -421.707833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.707833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.707833 (E_RNA) where: Base-Base interactions energy: -237.207 where: short stacking energy: -130.437 Base-Backbone interact. energy: -0.909 local terms energy: -183.592576 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -26.926 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: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -358.842126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.842126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.842126 (E_RNA) where: Base-Base interactions energy: -181.055 where: short stacking energy: -122.347 Base-Backbone interact. energy: -0.388 local terms energy: -177.399153 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -34.964 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: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -236.559907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.559907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.559907 (E_RNA) where: Base-Base interactions energy: -107.842 where: short stacking energy: -100.296 Base-Backbone interact. energy: 0.430 local terms energy: -129.147673 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -7.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -232.085696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.085696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.085696 (E_RNA) where: Base-Base interactions energy: -98.027 where: short stacking energy: -74.663 Base-Backbone interact. energy: -0.469 local terms energy: -133.589595 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -0.235 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: 17 Temperature: 1.350000 Total energy: -224.626499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.626499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.626499 (E_RNA) where: Base-Base interactions energy: -89.848 where: short stacking energy: -77.806 Base-Backbone interact. energy: 0.341 local terms energy: -135.118920 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -9.822 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: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -687.943412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.943412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.943412 (E_RNA) where: Base-Base interactions energy: -454.187 where: short stacking energy: -188.516 Base-Backbone interact. energy: -1.952 local terms energy: -231.804047 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -41.095 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: 18 Temperature: 0.950000 Total energy: -685.825868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.825868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.825868 (E_RNA) where: Base-Base interactions energy: -463.605 where: short stacking energy: -200.710 Base-Backbone interact. energy: -0.944 local terms energy: -221.277451 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -54.050 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: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -570.979195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.979195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.979195 (E_RNA) where: Base-Base interactions energy: -353.252 where: short stacking energy: -164.002 Base-Backbone interact. energy: -3.342 local terms energy: -214.385941 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -53.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -570.525386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.525386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.525386 (E_RNA) where: Base-Base interactions energy: -375.202 where: short stacking energy: -181.125 Base-Backbone interact. energy: -1.136 local terms energy: -194.187157 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -39.253 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: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -620.305552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.305552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.305552 (E_RNA) where: Base-Base interactions energy: -416.918 where: short stacking energy: -187.251 Base-Backbone interact. energy: 0.917 local terms energy: -204.304011 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -53.665 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: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -410.677035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.677035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.677035 (E_RNA) where: Base-Base interactions energy: -229.003 where: short stacking energy: -127.523 Base-Backbone interact. energy: -0.719 local terms energy: -180.954876 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -22.407 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: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -351.038692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.038692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.038692 (E_RNA) where: Base-Base interactions energy: -189.668 where: short stacking energy: -108.240 Base-Backbone interact. energy: -2.380 local terms energy: -158.991448 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -13.364 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: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -246.329780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.329780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.329780 (E_RNA) where: Base-Base interactions energy: -98.325 where: short stacking energy: -80.696 Base-Backbone interact. energy: 1.667 local terms energy: -149.672515 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -10.337 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: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -234.586325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.586325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.586325 (E_RNA) where: Base-Base interactions energy: -95.580 where: short stacking energy: -70.480 Base-Backbone interact. energy: -1.545 local terms energy: -137.460793 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -1.748 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: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -209.808814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.808814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.808814 (E_RNA) where: Base-Base interactions energy: -77.296 where: short stacking energy: -57.489 Base-Backbone interact. energy: 0.052 local terms energy: -132.565134 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -27.888 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: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -697.314775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.314775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.314775 (E_RNA) where: Base-Base interactions energy: -462.301 where: short stacking energy: -210.786 Base-Backbone interact. energy: -1.738 local terms energy: -233.276230 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -53.411 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: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -676.689426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.689426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.689426 (E_RNA) where: Base-Base interactions energy: -451.049 where: short stacking energy: -205.541 Base-Backbone interact. energy: -2.364 local terms energy: -223.277001 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -52.828 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: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -547.700727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.700727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.700727 (E_RNA) where: Base-Base interactions energy: -345.070 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.528 local terms energy: -202.103119 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -44.122 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: 19 Temperature: 1.050000 Total energy: -604.727191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.727191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.727191 (E_RNA) where: Base-Base interactions energy: -402.674 where: short stacking energy: -175.409 Base-Backbone interact. energy: -2.571 local terms energy: -199.482433 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -548.622707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.622707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.622707 (E_RNA) where: Base-Base interactions energy: -348.080 where: short stacking energy: -170.786 Base-Backbone interact. energy: -0.935 local terms energy: -199.607834 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -41.690 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: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -470.529730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.529730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.529730 (E_RNA) where: Base-Base interactions energy: -291.690 where: short stacking energy: -148.395 Base-Backbone interact. energy: -1.687 local terms energy: -177.152677 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -395.440607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.440607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.440607 (E_RNA) where: Base-Base interactions energy: -220.029 where: short stacking energy: -140.227 Base-Backbone interact. energy: 2.172 local terms energy: -177.583172 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -244.932240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.932240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.932240 (E_RNA) where: Base-Base interactions energy: -113.300 where: short stacking energy: -83.647 Base-Backbone interact. energy: 1.165 local terms energy: -132.797321 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -1.102 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: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -206.103092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.103092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.103092 (E_RNA) where: Base-Base interactions energy: -79.155 where: short stacking energy: -76.813 Base-Backbone interact. energy: 0.922 local terms energy: -127.869933 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -5.004 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: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -249.740843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.740843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.740843 (E_RNA) where: Base-Base interactions energy: -129.291 where: short stacking energy: -84.335 Base-Backbone interact. energy: 1.173 local terms energy: -121.623179 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -5.713 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: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -704.256907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.256907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.256907 (E_RNA) where: Base-Base interactions energy: -477.283 where: short stacking energy: -218.464 Base-Backbone interact. energy: -1.774 local terms energy: -225.200740 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -59.120 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: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -680.133163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.133163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.133163 (E_RNA) where: Base-Base interactions energy: -451.437 where: short stacking energy: -206.351 Base-Backbone interact. energy: -1.290 local terms energy: -227.406784 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -55.654 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: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -632.065509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.065509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.065509 (E_RNA) where: Base-Base interactions energy: -424.493 where: short stacking energy: -186.385 Base-Backbone interact. energy: -1.605 local terms energy: -205.967988 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -54.281 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: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -557.899078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.899078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.899078 (E_RNA) where: Base-Base interactions energy: -363.663 where: short stacking energy: -156.826 Base-Backbone interact. energy: -2.034 local terms energy: -192.201786 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -508.423887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.423887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.423887 (E_RNA) where: Base-Base interactions energy: -338.176 where: short stacking energy: -158.310 Base-Backbone interact. energy: -1.266 local terms energy: -168.981755 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -29.279 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: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -453.592300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.592300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.592300 (E_RNA) where: Base-Base interactions energy: -278.135 where: short stacking energy: -160.021 Base-Backbone interact. energy: -1.003 local terms energy: -174.454474 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -37.519 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: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -436.700730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.700730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.700730 (E_RNA) where: Base-Base interactions energy: -254.209 where: short stacking energy: -143.490 Base-Backbone interact. energy: -0.527 local terms energy: -181.964220 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -33.141 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: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -232.303034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.303034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.303034 (E_RNA) where: Base-Base interactions energy: -95.379 where: short stacking energy: -65.857 Base-Backbone interact. energy: 1.752 local terms energy: -138.676392 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -1.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -245.830423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.830423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.830423 (E_RNA) where: Base-Base interactions energy: -111.277 where: short stacking energy: -75.435 Base-Backbone interact. energy: -0.514 local terms energy: -134.040221 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -0.582 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: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -209.375786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.375786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.375786 (E_RNA) where: Base-Base interactions energy: -85.773 where: short stacking energy: -77.595 Base-Backbone interact. energy: -0.396 local terms energy: -123.207118 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -3.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -698.874494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.874494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.874494 (E_RNA) where: Base-Base interactions energy: -467.425 where: short stacking energy: -189.456 Base-Backbone interact. energy: -0.513 local terms energy: -230.935867 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -50.276 flat angles C4'-P-C4' energy: -53.018 flat angles P-C4'-P energy: -19.762 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: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -682.384129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.384129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.384129 (E_RNA) where: Base-Base interactions energy: -455.461 where: short stacking energy: -220.564 Base-Backbone interact. energy: -0.435 local terms energy: -226.487894 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -62.615 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: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -645.378469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.378469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.378469 (E_RNA) where: Base-Base interactions energy: -428.101 where: short stacking energy: -194.802 Base-Backbone interact. energy: -4.648 local terms energy: -212.629346 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -53.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -547.812230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.812230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.812230 (E_RNA) where: Base-Base interactions energy: -348.878 where: short stacking energy: -140.404 Base-Backbone interact. energy: -1.114 local terms energy: -197.820372 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -31.328 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: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -500.339704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.339704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.339704 (E_RNA) where: Base-Base interactions energy: -316.426 where: short stacking energy: -143.582 Base-Backbone interact. energy: -0.329 local terms energy: -183.584045 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -38.167 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: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -468.771509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.771509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.771509 (E_RNA) where: Base-Base interactions energy: -292.499 where: short stacking energy: -133.563 Base-Backbone interact. energy: -1.236 local terms energy: -175.036606 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -26.172 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: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -444.434486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.434486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.434486 (E_RNA) where: Base-Base interactions energy: -281.926 where: short stacking energy: -144.818 Base-Backbone interact. energy: 0.342 local terms energy: -162.850308 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -35.991 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -261.525000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.525000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.525000 (E_RNA) where: Base-Base interactions energy: -119.550 where: short stacking energy: -77.974 Base-Backbone interact. energy: -0.953 local terms energy: -141.021563 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -6.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -211.009073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.009073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.009073 (E_RNA) where: Base-Base interactions energy: -71.784 where: short stacking energy: -58.234 Base-Backbone interact. energy: 1.352 local terms energy: -140.577188 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -27.547 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: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -211.572514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.572514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.572514 (E_RNA) where: Base-Base interactions energy: -70.098 where: short stacking energy: -61.568 Base-Backbone interact. energy: -0.487 local terms energy: -140.987992 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: 2.118 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: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -703.336453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.336453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.336453 (E_RNA) where: Base-Base interactions energy: -467.976 where: short stacking energy: -217.007 Base-Backbone interact. energy: -0.381 local terms energy: -234.979122 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -63.313 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: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -682.792140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.792140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.792140 (E_RNA) where: Base-Base interactions energy: -456.547 where: short stacking energy: -187.472 Base-Backbone interact. energy: -3.348 local terms energy: -222.896733 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -61.766 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: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -612.412790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.412790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.412790 (E_RNA) where: Base-Base interactions energy: -408.816 where: short stacking energy: -181.552 Base-Backbone interact. energy: -1.183 local terms energy: -202.413315 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -39.492 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: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -574.572096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.572096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.572096 (E_RNA) where: Base-Base interactions energy: -386.514 where: short stacking energy: -162.423 Base-Backbone interact. energy: -1.272 local terms energy: -186.785769 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -510.141174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.141174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.141174 (E_RNA) where: Base-Base interactions energy: -315.682 where: short stacking energy: -159.037 Base-Backbone interact. energy: -0.755 local terms energy: -193.704468 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -29.852 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: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -494.174708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.174708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.174708 (E_RNA) where: Base-Base interactions energy: -306.576 where: short stacking energy: -146.849 Base-Backbone interact. energy: -1.457 local terms energy: -186.142262 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -44.357 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: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -397.969465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.969465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.969465 (E_RNA) where: Base-Base interactions energy: -216.064 where: short stacking energy: -120.851 Base-Backbone interact. energy: -1.806 local terms energy: -180.099199 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -21.171 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: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -285.506753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.506753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.506753 (E_RNA) where: Base-Base interactions energy: -140.235 where: short stacking energy: -97.670 Base-Backbone interact. energy: -1.153 local terms energy: -144.118508 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -7.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -216.368167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.368167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.368167 (E_RNA) where: Base-Base interactions energy: -93.144 where: short stacking energy: -63.696 Base-Backbone interact. energy: -0.496 local terms energy: -122.727997 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: 11.004 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: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -202.236110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.236110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.236110 (E_RNA) where: Base-Base interactions energy: -79.026 where: short stacking energy: -54.854 Base-Backbone interact. energy: 1.323 local terms energy: -124.533843 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: 14.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -702.049851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.049851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.049851 (E_RNA) where: Base-Base interactions energy: -463.959 where: short stacking energy: -218.470 Base-Backbone interact. energy: -2.268 local terms energy: -235.822704 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -39.959 tors. eta vs tors. theta energy: -61.977 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: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -701.857746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.857746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.857746 (E_RNA) where: Base-Base interactions energy: -461.574 where: short stacking energy: -211.452 Base-Backbone interact. energy: -0.234 local terms energy: -240.049351 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -51.587 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -28.638 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: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -620.876196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.876196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.876196 (E_RNA) where: Base-Base interactions energy: -408.963 where: short stacking energy: -176.069 Base-Backbone interact. energy: -1.839 local terms energy: -210.074304 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -32.158 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: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -569.928780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.928780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.928780 (E_RNA) where: Base-Base interactions energy: -367.264 where: short stacking energy: -170.810 Base-Backbone interact. energy: -1.567 local terms energy: -201.098567 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -492.888570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.888570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.888570 (E_RNA) where: Base-Base interactions energy: -308.564 where: short stacking energy: -147.181 Base-Backbone interact. energy: -0.718 local terms energy: -183.606389 where: bonds (distance) C4'-P energy: -50.331 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -33.877 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: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -531.161337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.161337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.161337 (E_RNA) where: Base-Base interactions energy: -326.303 where: short stacking energy: -155.740 Base-Backbone interact. energy: -0.513 local terms energy: -204.344520 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -408.626086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.626086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.626086 (E_RNA) where: Base-Base interactions energy: -242.671 where: short stacking energy: -132.316 Base-Backbone interact. energy: -1.105 local terms energy: -164.850086 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -32.703 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: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -288.575139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.575139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.575139 (E_RNA) where: Base-Base interactions energy: -140.305 where: short stacking energy: -97.113 Base-Backbone interact. energy: -0.473 local terms energy: -147.796791 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -15.897 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: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -206.238723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.238723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.238723 (E_RNA) where: Base-Base interactions energy: -87.873 where: short stacking energy: -69.780 Base-Backbone interact. energy: 1.249 local terms energy: -119.614957 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -4.933 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: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -243.207639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.207639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.207639 (E_RNA) where: Base-Base interactions energy: -107.049 where: short stacking energy: -59.155 Base-Backbone interact. energy: -1.413 local terms energy: -134.745914 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -6.424 tors. eta vs tors. theta energy: -5.654 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: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -707.337069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.337069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.337069 (E_RNA) where: Base-Base interactions energy: -477.374 where: short stacking energy: -211.258 Base-Backbone interact. energy: -0.846 local terms energy: -229.117833 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -52.268 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -64.734 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: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -681.627097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.627097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.627097 (E_RNA) where: Base-Base interactions energy: -470.598 where: short stacking energy: -208.069 Base-Backbone interact. energy: -0.842 local terms energy: -210.186321 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -55.595 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: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -627.837667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.837667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.837667 (E_RNA) where: Base-Base interactions energy: -405.743 where: short stacking energy: -178.870 Base-Backbone interact. energy: -0.801 local terms energy: -221.293998 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -50.612 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -45.505 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: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -563.240991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.240991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.240991 (E_RNA) where: Base-Base interactions energy: -371.688 where: short stacking energy: -172.338 Base-Backbone interact. energy: 5.215 local terms energy: -196.768559 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -44.722 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: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -507.572545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.572545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.572545 (E_RNA) where: Base-Base interactions energy: -314.068 where: short stacking energy: -168.128 Base-Backbone interact. energy: -1.440 local terms energy: -192.064496 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -43.655 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -39.887 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: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -546.972172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.972172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.972172 (E_RNA) where: Base-Base interactions energy: -370.821 where: short stacking energy: -159.108 Base-Backbone interact. energy: -1.972 local terms energy: -174.178817 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -41.890 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: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -420.725397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.725397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.725397 (E_RNA) where: Base-Base interactions energy: -251.973 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.036 local terms energy: -168.715815 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -30.948 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: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -287.878372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.878372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.878372 (E_RNA) where: Base-Base interactions energy: -137.856 where: short stacking energy: -120.807 Base-Backbone interact. energy: -0.510 local terms energy: -149.512732 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -23.996 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: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -242.532686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.532686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.532686 (E_RNA) where: Base-Base interactions energy: -102.891 where: short stacking energy: -87.888 Base-Backbone interact. energy: -0.024 local terms energy: -139.617042 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -6.029 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: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -204.148764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.148764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.148764 (E_RNA) where: Base-Base interactions energy: -65.662 where: short stacking energy: -60.001 Base-Backbone interact. energy: 0.659 local terms energy: -139.145295 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -27.682 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: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -701.780028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.780028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.780028 (E_RNA) where: Base-Base interactions energy: -464.455 where: short stacking energy: -210.876 Base-Backbone interact. energy: -2.243 local terms energy: -235.081730 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -36.810 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: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -692.525443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.525443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.525443 (E_RNA) where: Base-Base interactions energy: -467.033 where: short stacking energy: -206.100 Base-Backbone interact. energy: -1.877 local terms energy: -223.615692 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -55.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -617.831331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.831331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.831331 (E_RNA) where: Base-Base interactions energy: -415.603 where: short stacking energy: -174.205 Base-Backbone interact. energy: -0.622 local terms energy: -201.606838 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -574.168690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.168690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.168690 (E_RNA) where: Base-Base interactions energy: -372.248 where: short stacking energy: -171.947 Base-Backbone interact. energy: -1.091 local terms energy: -200.830147 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -38.357 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -555.896732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.896732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.896732 (E_RNA) where: Base-Base interactions energy: -354.393 where: short stacking energy: -174.485 Base-Backbone interact. energy: -0.973 local terms energy: -200.531596 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -46.403 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: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -527.027985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.027985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.027985 (E_RNA) where: Base-Base interactions energy: -344.991 where: short stacking energy: -147.270 Base-Backbone interact. energy: -1.104 local terms energy: -180.932289 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -33.824 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: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -390.409442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.409442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.409442 (E_RNA) where: Base-Base interactions energy: -216.174 where: short stacking energy: -112.933 Base-Backbone interact. energy: -0.814 local terms energy: -173.421754 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -23.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -267.492228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.492228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.492228 (E_RNA) where: Base-Base interactions energy: -115.119 where: short stacking energy: -70.291 Base-Backbone interact. energy: -0.587 local terms energy: -151.786270 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: 2.809 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: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -219.621862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.621862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.621862 (E_RNA) where: Base-Base interactions energy: -76.205 where: short stacking energy: -64.752 Base-Backbone interact. energy: -1.182 local terms energy: -142.234136 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -3.824 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: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -210.353808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.353808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.353808 (E_RNA) where: Base-Base interactions energy: -80.803 where: short stacking energy: -65.773 Base-Backbone interact. energy: -0.923 local terms energy: -128.628349 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -19.959 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: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -729.332033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.332033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.332033 (E_RNA) where: Base-Base interactions energy: -484.781 where: short stacking energy: -237.940 Base-Backbone interact. energy: -0.365 local terms energy: -244.185337 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -53.466 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -73.956 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: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -724.131523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.131523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.131523 (E_RNA) where: Base-Base interactions energy: -491.993 where: short stacking energy: -198.712 Base-Backbone interact. energy: 0.300 local terms energy: -232.439014 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -55.509 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -54.969 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: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -643.350828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.350828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.350828 (E_RNA) where: Base-Base interactions energy: -420.374 where: short stacking energy: -195.470 Base-Backbone interact. energy: -1.443 local terms energy: -221.533476 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -47.550 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: 26 Temperature: 1.050000 Total energy: -555.666698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.666698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.666698 (E_RNA) where: Base-Base interactions energy: -342.412 where: short stacking energy: -172.515 Base-Backbone interact. energy: -0.854 local terms energy: -212.401039 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -47.689 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: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -530.401912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.401912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.401912 (E_RNA) where: Base-Base interactions energy: -328.252 where: short stacking energy: -157.490 Base-Backbone interact. energy: -1.178 local terms energy: -200.971199 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -36.543 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: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -506.856616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.856616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.856616 (E_RNA) where: Base-Base interactions energy: -317.124 where: short stacking energy: -159.795 Base-Backbone interact. energy: -1.444 local terms energy: -188.288299 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -36.351 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: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -377.970642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.970642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.970642 (E_RNA) where: Base-Base interactions energy: -213.138 where: short stacking energy: -119.179 Base-Backbone interact. energy: -1.031 local terms energy: -163.802125 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -15.648 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: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -234.193235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.193235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.193235 (E_RNA) where: Base-Base interactions energy: -86.360 where: short stacking energy: -65.942 Base-Backbone interact. energy: -1.052 local terms energy: -146.781368 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -2.683 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: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -211.194651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.194651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.194651 (E_RNA) where: Base-Base interactions energy: -72.365 where: short stacking energy: -67.359 Base-Backbone interact. energy: -0.090 local terms energy: -138.740078 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -0.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -194.160388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.160388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.160388 (E_RNA) where: Base-Base interactions energy: -76.504 where: short stacking energy: -61.600 Base-Backbone interact. energy: 1.344 local terms energy: -119.000329 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: 4.776 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: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -739.308180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.308180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.308180 (E_RNA) where: Base-Base interactions energy: -480.426 where: short stacking energy: -232.303 Base-Backbone interact. energy: -0.878 local terms energy: -258.004774 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -51.400 flat angles C4'-P-C4' energy: -54.371 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -71.583 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: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -696.125280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.125280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.125280 (E_RNA) where: Base-Base interactions energy: -485.023 where: short stacking energy: -192.146 Base-Backbone interact. energy: -1.802 local terms energy: -209.300317 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -30.847 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: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -600.798370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.798370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.798370 (E_RNA) where: Base-Base interactions energy: -384.814 where: short stacking energy: -164.957 Base-Backbone interact. energy: -1.772 local terms energy: -214.212535 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -42.823 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: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -571.064141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.064141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.064141 (E_RNA) where: Base-Base interactions energy: -356.469 where: short stacking energy: -167.406 Base-Backbone interact. energy: -3.237 local terms energy: -211.357800 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -51.624 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: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -554.949135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.949135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.949135 (E_RNA) where: Base-Base interactions energy: -362.279 where: short stacking energy: -175.887 Base-Backbone interact. energy: 2.496 local terms energy: -195.166887 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -41.038 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: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -525.387594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.387594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.387594 (E_RNA) where: Base-Base interactions energy: -331.504 where: short stacking energy: -154.226 Base-Backbone interact. energy: -1.493 local terms energy: -192.390299 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -390.386403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.386403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.386403 (E_RNA) where: Base-Base interactions energy: -234.558 where: short stacking energy: -124.146 Base-Backbone interact. energy: -0.860 local terms energy: -154.968442 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -14.667 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: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -242.181987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.181987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.181987 (E_RNA) where: Base-Base interactions energy: -113.462 where: short stacking energy: -77.565 Base-Backbone interact. energy: -2.890 local terms energy: -125.830481 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: 4.795 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: 27 Temperature: 1.300000 Total energy: -232.564364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.564364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.564364 (E_RNA) where: Base-Base interactions energy: -110.840 where: short stacking energy: -80.838 Base-Backbone interact. energy: 0.487 local terms energy: -122.211392 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -7.548 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: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -193.684773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.684773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.684773 (E_RNA) where: Base-Base interactions energy: -62.491 where: short stacking energy: -60.694 Base-Backbone interact. energy: -0.473 local terms energy: -130.721173 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -1.726 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: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -707.955293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.955293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.955293 (E_RNA) where: Base-Base interactions energy: -461.320 where: short stacking energy: -216.703 Base-Backbone interact. energy: -0.706 local terms energy: -245.929507 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -65.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -698.859673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.859673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.859673 (E_RNA) where: Base-Base interactions energy: -471.837 where: short stacking energy: -213.114 Base-Backbone interact. energy: 4.375 local terms energy: -231.397646 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -53.538 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -65.012 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: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -614.890866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.890866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.890866 (E_RNA) where: Base-Base interactions energy: -408.321 where: short stacking energy: -180.868 Base-Backbone interact. energy: -1.638 local terms energy: -204.932158 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -596.657952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.657952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.657952 (E_RNA) where: Base-Base interactions energy: -383.520 where: short stacking energy: -192.225 Base-Backbone interact. energy: -0.394 local terms energy: -212.743696 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -55.548 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: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -561.677889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.677889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.677889 (E_RNA) where: Base-Base interactions energy: -353.610 where: short stacking energy: -151.105 Base-Backbone interact. energy: -0.929 local terms energy: -207.138610 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -51.182 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: 28 Temperature: 1.150000 Total energy: -516.872434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.872434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.872434 (E_RNA) where: Base-Base interactions energy: -322.350 where: short stacking energy: -167.539 Base-Backbone interact. energy: 1.778 local terms energy: -196.300890 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -375.604001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.604001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.604001 (E_RNA) where: Base-Base interactions energy: -220.818 where: short stacking energy: -112.312 Base-Backbone interact. energy: 5.905 local terms energy: -160.691691 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -53.451 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -15.182 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: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -235.595362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.595362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.595362 (E_RNA) where: Base-Base interactions energy: -91.847 where: short stacking energy: -53.743 Base-Backbone interact. energy: -0.196 local terms energy: -143.552393 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -221.791758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.791758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.791758 (E_RNA) where: Base-Base interactions energy: -93.706 where: short stacking energy: -72.701 Base-Backbone interact. energy: 1.045 local terms energy: -129.130567 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: 5.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -193.137324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.137324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.137324 (E_RNA) where: Base-Base interactions energy: -54.423 where: short stacking energy: -46.670 Base-Backbone interact. energy: -0.516 local terms energy: -138.198618 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -29.453 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: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -715.052785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.052785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.052785 (E_RNA) where: Base-Base interactions energy: -462.013 where: short stacking energy: -222.180 Base-Backbone interact. energy: -2.029 local terms energy: -251.011366 where: bonds (distance) C4'-P energy: -51.117 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -55.179 flat angles P-C4'-P energy: -32.668 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: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -712.124682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.124682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.124682 (E_RNA) where: Base-Base interactions energy: -471.438 where: short stacking energy: -207.785 Base-Backbone interact. energy: -1.755 local terms energy: -238.931500 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -66.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -606.128264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.128264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.128264 (E_RNA) where: Base-Base interactions energy: -376.825 where: short stacking energy: -173.710 Base-Backbone interact. energy: -1.954 local terms energy: -227.350175 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -54.060 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -53.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -595.263201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.263201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.263201 (E_RNA) where: Base-Base interactions energy: -376.919 where: short stacking energy: -190.909 Base-Backbone interact. energy: -0.154 local terms energy: -218.190585 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -26.286 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: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -606.785290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.785290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.785290 (E_RNA) where: Base-Base interactions energy: -394.938 where: short stacking energy: -185.694 Base-Backbone interact. energy: -0.785 local terms energy: -211.062290 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -31.386 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: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -524.884799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.884799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.884799 (E_RNA) where: Base-Base interactions energy: -338.326 where: short stacking energy: -159.709 Base-Backbone interact. energy: -2.676 local terms energy: -183.882255 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -34.406 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: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -340.580708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.580708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.580708 (E_RNA) where: Base-Base interactions energy: -185.562 where: short stacking energy: -84.570 Base-Backbone interact. energy: 2.197 local terms energy: -157.215773 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -15.296 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: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -240.510448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.510448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.510448 (E_RNA) where: Base-Base interactions energy: -95.311 where: short stacking energy: -86.017 Base-Backbone interact. energy: -1.032 local terms energy: -144.166860 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -6.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -222.486746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.486746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.486746 (E_RNA) where: Base-Base interactions energy: -88.296 where: short stacking energy: -52.520 Base-Backbone interact. energy: 1.884 local terms energy: -136.074812 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: 1.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -230.137462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.137462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.137462 (E_RNA) where: Base-Base interactions energy: -88.717 where: short stacking energy: -72.314 Base-Backbone interact. energy: -0.425 local terms energy: -140.995557 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -12.043 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: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -699.992254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.992254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.992254 (E_RNA) where: Base-Base interactions energy: -469.427 where: short stacking energy: -210.939 Base-Backbone interact. energy: 0.477 local terms energy: -231.042055 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -57.168 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: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -702.713751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.713751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.713751 (E_RNA) where: Base-Base interactions energy: -452.884 where: short stacking energy: -220.117 Base-Backbone interact. energy: -1.088 local terms energy: -248.741745 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -68.764 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: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -602.406871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.406871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.406871 (E_RNA) where: Base-Base interactions energy: -383.865 where: short stacking energy: -187.947 Base-Backbone interact. energy: -0.815 local terms energy: -217.727058 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -53.945 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: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -569.508214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.508214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.508214 (E_RNA) where: Base-Base interactions energy: -348.015 where: short stacking energy: -169.040 Base-Backbone interact. energy: 1.194 local terms energy: -222.687815 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -624.782464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.782464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.782464 (E_RNA) where: Base-Base interactions energy: -420.122 where: short stacking energy: -177.576 Base-Backbone interact. energy: 4.281 local terms energy: -208.941377 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -527.142311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.142311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.142311 (E_RNA) where: Base-Base interactions energy: -341.980 where: short stacking energy: -154.613 Base-Backbone interact. energy: -0.346 local terms energy: -184.816687 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -331.769244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.769244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.769244 (E_RNA) where: Base-Base interactions energy: -176.083 where: short stacking energy: -103.483 Base-Backbone interact. energy: 0.400 local terms energy: -156.086044 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -21.232 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: 30 Temperature: 1.250000 Total energy: -248.662218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.662218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.662218 (E_RNA) where: Base-Base interactions energy: -103.434 where: short stacking energy: -94.583 Base-Backbone interact. energy: -0.558 local terms energy: -144.669929 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -11.374 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: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -211.903592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.903592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.903592 (E_RNA) where: Base-Base interactions energy: -73.262 where: short stacking energy: -72.144 Base-Backbone interact. energy: -1.297 local terms energy: -137.345167 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -9.465 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: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -234.768840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.768840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.768840 (E_RNA) where: Base-Base interactions energy: -92.987 where: short stacking energy: -79.521 Base-Backbone interact. energy: -1.815 local terms energy: -139.966312 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -6.422 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: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -720.040546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.040546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.040546 (E_RNA) where: Base-Base interactions energy: -482.203 where: short stacking energy: -227.716 Base-Backbone interact. energy: -3.389 local terms energy: -234.449452 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -64.530 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: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -667.262974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.262974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.262974 (E_RNA) where: Base-Base interactions energy: -440.142 where: short stacking energy: -205.909 Base-Backbone interact. energy: -1.926 local terms energy: -225.195192 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -55.369 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: 31 Temperature: 1.000000 Total energy: -616.642405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.642405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.642405 (E_RNA) where: Base-Base interactions energy: -407.654 where: short stacking energy: -180.336 Base-Backbone interact. energy: -1.245 local terms energy: -207.743198 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -39.639 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: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -640.894437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.894437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.894437 (E_RNA) where: Base-Base interactions energy: -427.336 where: short stacking energy: -183.119 Base-Backbone interact. energy: -2.018 local terms energy: -211.540585 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -26.594 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: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -552.043532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.043532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.043532 (E_RNA) where: Base-Base interactions energy: -359.749 where: short stacking energy: -153.397 Base-Backbone interact. energy: -1.438 local terms energy: -190.856820 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -43.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -441.217718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.217718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.217718 (E_RNA) where: Base-Base interactions energy: -262.859 where: short stacking energy: -128.536 Base-Backbone interact. energy: 0.450 local terms energy: -178.808939 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -25.235 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: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -342.695443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.695443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.695443 (E_RNA) where: Base-Base interactions energy: -181.299 where: short stacking energy: -96.322 Base-Backbone interact. energy: -0.389 local terms energy: -161.007677 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -19.002 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: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -249.168098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.168098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.168098 (E_RNA) where: Base-Base interactions energy: -82.160 where: short stacking energy: -60.329 Base-Backbone interact. energy: -0.348 local terms energy: -166.659403 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -8.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -235.007756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.007756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.007756 (E_RNA) where: Base-Base interactions energy: -109.829 where: short stacking energy: -89.769 Base-Backbone interact. energy: 0.116 local terms energy: -125.294669 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -8.857 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: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -224.333364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.333364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.333364 (E_RNA) where: Base-Base interactions energy: -99.891 where: short stacking energy: -67.431 Base-Backbone interact. energy: -1.261 local terms energy: -123.181607 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: 2.022 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: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -709.852110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.852110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.852110 (E_RNA) where: Base-Base interactions energy: -468.136 where: short stacking energy: -212.635 Base-Backbone interact. energy: -1.225 local terms energy: -240.491232 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -64.013 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: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -715.960048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.960048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.960048 (E_RNA) where: Base-Base interactions energy: -481.399 where: short stacking energy: -220.162 Base-Backbone interact. energy: -1.751 local terms energy: -232.809173 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -32.414 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: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -665.093182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.093182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.093182 (E_RNA) where: Base-Base interactions energy: -422.601 where: short stacking energy: -178.509 Base-Backbone interact. energy: -1.706 local terms energy: -240.786858 where: bonds (distance) C4'-P energy: -52.736 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -44.535 tors. eta vs tors. theta energy: -48.833 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: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -648.668222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.668222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.668222 (E_RNA) where: Base-Base interactions energy: -430.192 where: short stacking energy: -184.025 Base-Backbone interact. energy: -2.240 local terms energy: -216.236410 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -50.290 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: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -533.422536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.422536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.422536 (E_RNA) where: Base-Base interactions energy: -347.837 where: short stacking energy: -150.896 Base-Backbone interact. energy: -1.293 local terms energy: -184.292663 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -38.122 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: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -449.961244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.961244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.961244 (E_RNA) where: Base-Base interactions energy: -273.277 where: short stacking energy: -143.675 Base-Backbone interact. energy: 0.245 local terms energy: -176.929594 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -33.069 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: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -369.651330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.651330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.651330 (E_RNA) where: Base-Base interactions energy: -220.816 where: short stacking energy: -107.611 Base-Backbone interact. energy: 0.809 local terms energy: -149.644653 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -39.815 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -10.361 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: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -233.693152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.693152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.693152 (E_RNA) where: Base-Base interactions energy: -100.541 where: short stacking energy: -67.192 Base-Backbone interact. energy: 0.539 local terms energy: -133.690910 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -4.337 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: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -221.774753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.774753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.774753 (E_RNA) where: Base-Base interactions energy: -82.045 where: short stacking energy: -76.134 Base-Backbone interact. energy: -0.855 local terms energy: -138.874499 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: 1.348 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: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -197.168985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.168985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.168985 (E_RNA) where: Base-Base interactions energy: -82.026 where: short stacking energy: -69.888 Base-Backbone interact. energy: -1.210 local terms energy: -113.933023 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: 5.557 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: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -704.371053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.371053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.371053 (E_RNA) where: Base-Base interactions energy: -462.560 where: short stacking energy: -222.866 Base-Backbone interact. energy: -0.963 local terms energy: -240.848032 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -66.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -712.841205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.841205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.841205 (E_RNA) where: Base-Base interactions energy: -484.503 where: short stacking energy: -219.912 Base-Backbone interact. energy: -0.424 local terms energy: -227.913794 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -61.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -701.603184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.603184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.603184 (E_RNA) where: Base-Base interactions energy: -470.196 where: short stacking energy: -214.298 Base-Backbone interact. energy: -0.875 local terms energy: -230.532204 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -38.361 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: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -629.608305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.608305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.608305 (E_RNA) where: Base-Base interactions energy: -425.033 where: short stacking energy: -190.254 Base-Backbone interact. energy: -1.195 local terms energy: -203.380828 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -47.725 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: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -514.627055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.627055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.627055 (E_RNA) where: Base-Base interactions energy: -323.156 where: short stacking energy: -153.366 Base-Backbone interact. energy: -0.824 local terms energy: -190.647405 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -42.269 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: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -437.642301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.642301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.642301 (E_RNA) where: Base-Base interactions energy: -253.927 where: short stacking energy: -126.028 Base-Backbone interact. energy: -1.527 local terms energy: -182.188835 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -389.749373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.749373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.749373 (E_RNA) where: Base-Base interactions energy: -214.295 where: short stacking energy: -117.449 Base-Backbone interact. energy: 0.642 local terms energy: -176.096921 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -29.503 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: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -243.380003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.380003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.380003 (E_RNA) where: Base-Base interactions energy: -114.476 where: short stacking energy: -84.404 Base-Backbone interact. energy: 1.086 local terms energy: -129.989586 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -5.070 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: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -276.760315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.760315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.760315 (E_RNA) where: Base-Base interactions energy: -123.029 where: short stacking energy: -72.924 Base-Backbone interact. energy: -0.648 local terms energy: -153.084010 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -52.883 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -4.455 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: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -198.123052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.123052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.123052 (E_RNA) where: Base-Base interactions energy: -70.115 where: short stacking energy: -56.722 Base-Backbone interact. energy: -0.669 local terms energy: -127.339538 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: 2.910 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: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -717.206227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.206227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.206227 (E_RNA) where: Base-Base interactions energy: -474.967 where: short stacking energy: -234.260 Base-Backbone interact. energy: -1.081 local terms energy: -241.158189 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -70.838 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: 34 Temperature: 0.950000 Total energy: -700.070020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.070020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.070020 (E_RNA) where: Base-Base interactions energy: -470.425 where: short stacking energy: -214.566 Base-Backbone interact. energy: -1.417 local terms energy: -228.228040 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -61.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -702.151031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.151031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.151031 (E_RNA) where: Base-Base interactions energy: -485.629 where: short stacking energy: -201.841 Base-Backbone interact. energy: -0.533 local terms energy: -215.988812 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -641.438843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.438843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.438843 (E_RNA) where: Base-Base interactions energy: -419.014 where: short stacking energy: -194.324 Base-Backbone interact. energy: -1.070 local terms energy: -221.354878 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -55.516 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: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -529.166871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.166871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.166871 (E_RNA) where: Base-Base interactions energy: -340.161 where: short stacking energy: -138.914 Base-Backbone interact. energy: 1.745 local terms energy: -190.751091 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -26.421 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: 34 Temperature: 1.150000 Total energy: -444.933041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.933041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.933041 (E_RNA) where: Base-Base interactions energy: -280.432 where: short stacking energy: -141.026 Base-Backbone interact. energy: 1.476 local terms energy: -165.977652 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -50.721 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -25.924 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: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -364.071271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.071271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.071271 (E_RNA) where: Base-Base interactions energy: -230.273 where: short stacking energy: -103.999 Base-Backbone interact. energy: 0.547 local terms energy: -134.345938 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -8.697 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: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -217.795542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.795542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.795542 (E_RNA) where: Base-Base interactions energy: -92.089 where: short stacking energy: -91.100 Base-Backbone interact. energy: -1.055 local terms energy: -124.651528 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -5.787 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: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -218.652831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.652831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.652831 (E_RNA) where: Base-Base interactions energy: -82.543 where: short stacking energy: -77.358 Base-Backbone interact. energy: -0.169 local terms energy: -135.940773 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: 1.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -208.736217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.736217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.736217 (E_RNA) where: Base-Base interactions energy: -94.292 where: short stacking energy: -64.202 Base-Backbone interact. energy: 0.607 local terms energy: -115.051344 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: 3.867 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: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -706.540774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.540774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.540774 (E_RNA) where: Base-Base interactions energy: -462.226 where: short stacking energy: -227.262 Base-Backbone interact. energy: -0.085 local terms energy: -244.229849 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -62.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -721.643710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.643710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.643710 (E_RNA) where: Base-Base interactions energy: -499.009 where: short stacking energy: -224.395 Base-Backbone interact. energy: -0.897 local terms energy: -221.738481 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -58.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -693.219361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.219361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.219361 (E_RNA) where: Base-Base interactions energy: -464.122 where: short stacking energy: -202.773 Base-Backbone interact. energy: -0.494 local terms energy: -228.603492 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -56.783 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: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -628.253860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.253860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.253860 (E_RNA) where: Base-Base interactions energy: -412.952 where: short stacking energy: -179.142 Base-Backbone interact. energy: -2.368 local terms energy: -212.933259 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -51.973 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -49.040 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: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -498.161269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.161269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.161269 (E_RNA) where: Base-Base interactions energy: -306.839 where: short stacking energy: -143.666 Base-Backbone interact. energy: 0.955 local terms energy: -192.276683 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -28.962 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: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -469.847537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.847537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.847537 (E_RNA) where: Base-Base interactions energy: -277.551 where: short stacking energy: -144.530 Base-Backbone interact. energy: -1.903 local terms energy: -190.392931 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -358.879627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.879627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.879627 (E_RNA) where: Base-Base interactions energy: -213.078 where: short stacking energy: -112.370 Base-Backbone interact. energy: -0.353 local terms energy: -145.448413 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -14.483 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: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -234.342063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.342063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.342063 (E_RNA) where: Base-Base interactions energy: -93.784 where: short stacking energy: -79.149 Base-Backbone interact. energy: 0.521 local terms energy: -141.079052 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -14.020 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: 35 Temperature: 1.300000 Total energy: -235.885312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.885312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.885312 (E_RNA) where: Base-Base interactions energy: -102.586 where: short stacking energy: -75.574 Base-Backbone interact. energy: 0.761 local terms energy: -134.060376 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: 0.683 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: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -209.191166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.191166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.191166 (E_RNA) where: Base-Base interactions energy: -80.907 where: short stacking energy: -66.430 Base-Backbone interact. energy: -1.022 local terms energy: -127.261932 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: 3.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -726.795981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.795981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.795981 (E_RNA) where: Base-Base interactions energy: -487.990 where: short stacking energy: -210.547 Base-Backbone interact. energy: -0.580 local terms energy: -238.225224 where: bonds (distance) C4'-P energy: -48.774 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -62.663 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: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -696.567965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.567965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.567965 (E_RNA) where: Base-Base interactions energy: -460.623 where: short stacking energy: -211.120 Base-Backbone interact. energy: -0.519 local terms energy: -235.426788 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -32.804 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: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -682.055642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.055642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.055642 (E_RNA) where: Base-Base interactions energy: -462.487 where: short stacking energy: -191.154 Base-Backbone interact. energy: 1.149 local terms energy: -220.717289 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -54.947 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: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -583.758112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.758112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.758112 (E_RNA) where: Base-Base interactions energy: -387.707 where: short stacking energy: -158.354 Base-Backbone interact. energy: -0.129 local terms energy: -195.921963 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -527.828465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.828465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.828465 (E_RNA) where: Base-Base interactions energy: -342.451 where: short stacking energy: -154.704 Base-Backbone interact. energy: -0.594 local terms energy: -184.783308 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -28.156 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: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -461.298532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.298532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.298532 (E_RNA) where: Base-Base interactions energy: -274.836 where: short stacking energy: -126.237 Base-Backbone interact. energy: -2.462 local terms energy: -184.001136 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -31.712 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: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -329.777978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.777978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.777978 (E_RNA) where: Base-Base interactions energy: -170.906 where: short stacking energy: -95.291 Base-Backbone interact. energy: 0.532 local terms energy: -159.403824 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -13.888 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: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -238.189633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.189633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.189633 (E_RNA) where: Base-Base interactions energy: -92.917 where: short stacking energy: -76.476 Base-Backbone interact. energy: -0.580 local terms energy: -144.692848 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: 0.968 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: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -215.269508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.269508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.269508 (E_RNA) where: Base-Base interactions energy: -80.489 where: short stacking energy: -74.187 Base-Backbone interact. energy: -0.301 local terms energy: -134.479668 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -4.856 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: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -226.582150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.582150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.582150 (E_RNA) where: Base-Base interactions energy: -104.239 where: short stacking energy: -64.222 Base-Backbone interact. energy: -1.935 local terms energy: -120.408295 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: 2.708 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: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -751.836022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.836022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.836022 (E_RNA) where: Base-Base interactions energy: -513.353 where: short stacking energy: -203.888 Base-Backbone interact. energy: -0.662 local terms energy: -237.820360 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -60.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -714.781535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.781535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.781535 (E_RNA) where: Base-Base interactions energy: -466.394 where: short stacking energy: -227.956 Base-Backbone interact. energy: -0.623 local terms energy: -247.764498 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -53.853 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -71.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -697.911143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.911143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.911143 (E_RNA) where: Base-Base interactions energy: -470.534 where: short stacking energy: -204.616 Base-Backbone interact. energy: -1.406 local terms energy: -225.971380 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -589.865946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.865946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.865946 (E_RNA) where: Base-Base interactions energy: -377.943 where: short stacking energy: -176.568 Base-Backbone interact. energy: -0.762 local terms energy: -211.161255 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -37.079 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: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -553.799441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.799441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.799441 (E_RNA) where: Base-Base interactions energy: -361.772 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.308 local terms energy: -191.719941 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -33.521 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: 37 Temperature: 1.150000 Total energy: -470.304511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.304511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.304511 (E_RNA) where: Base-Base interactions energy: -285.624 where: short stacking energy: -130.693 Base-Backbone interact. energy: -1.756 local terms energy: -182.924567 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -34.331 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: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -384.250616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.250616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.250616 (E_RNA) where: Base-Base interactions energy: -221.896 where: short stacking energy: -111.817 Base-Backbone interact. energy: -0.270 local terms energy: -162.084842 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -17.486 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: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -249.426149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.426149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.426149 (E_RNA) where: Base-Base interactions energy: -98.566 where: short stacking energy: -83.586 Base-Backbone interact. energy: 1.987 local terms energy: -152.846574 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -6.201 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: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -212.936710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.936710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.936710 (E_RNA) where: Base-Base interactions energy: -80.006 where: short stacking energy: -42.513 Base-Backbone interact. energy: -0.807 local terms energy: -132.124050 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: 9.222 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: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -212.266918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.266918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.266918 (E_RNA) where: Base-Base interactions energy: -75.789 where: short stacking energy: -64.956 Base-Backbone interact. energy: -0.725 local terms energy: -135.752620 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: 5.651 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: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -759.875844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.875844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.875844 (E_RNA) where: Base-Base interactions energy: -514.162 where: short stacking energy: -221.964 Base-Backbone interact. energy: -0.979 local terms energy: -244.735591 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -64.767 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: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -687.500109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.500109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.500109 (E_RNA) where: Base-Base interactions energy: -463.109 where: short stacking energy: -235.511 Base-Backbone interact. energy: -0.648 local terms energy: -223.742656 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -73.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -708.178892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.178892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.178892 (E_RNA) where: Base-Base interactions energy: -477.238 where: short stacking energy: -212.840 Base-Backbone interact. energy: -1.127 local terms energy: -229.813885 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -55.498 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -58.579 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: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -604.536653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.536653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.536653 (E_RNA) where: Base-Base interactions energy: -401.349 where: short stacking energy: -162.930 Base-Backbone interact. energy: -3.302 local terms energy: -199.886210 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -518.399889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.399889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.399889 (E_RNA) where: Base-Base interactions energy: -324.194 where: short stacking energy: -163.059 Base-Backbone interact. energy: -2.533 local terms energy: -191.673033 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -41.515 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: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -477.553138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.553138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.553138 (E_RNA) where: Base-Base interactions energy: -288.674 where: short stacking energy: -136.402 Base-Backbone interact. energy: 0.500 local terms energy: -189.378754 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -35.535 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: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -355.718140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.718140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.718140 (E_RNA) where: Base-Base interactions energy: -185.093 where: short stacking energy: -102.975 Base-Backbone interact. energy: 1.329 local terms energy: -171.954720 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -9.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -265.561507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.561507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.561507 (E_RNA) where: Base-Base interactions energy: -124.733 where: short stacking energy: -84.033 Base-Backbone interact. energy: -0.633 local terms energy: -140.195684 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -11.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -234.565086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.565086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.565086 (E_RNA) where: Base-Base interactions energy: -93.507 where: short stacking energy: -75.333 Base-Backbone interact. energy: -0.603 local terms energy: -140.455502 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -7.931 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: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -210.906686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.906686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.906686 (E_RNA) where: Base-Base interactions energy: -86.386 where: short stacking energy: -77.856 Base-Backbone interact. energy: 0.239 local terms energy: -124.759918 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -7.137 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: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -751.718542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.718542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.718542 (E_RNA) where: Base-Base interactions energy: -507.464 where: short stacking energy: -226.835 Base-Backbone interact. energy: -0.188 local terms energy: -244.066192 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -63.746 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: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -735.636171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.636171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.636171 (E_RNA) where: Base-Base interactions energy: -495.074 where: short stacking energy: -215.503 Base-Backbone interact. energy: 0.713 local terms energy: -241.274466 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -35.897 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: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -692.877842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.877842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.877842 (E_RNA) where: Base-Base interactions energy: -443.020 where: short stacking energy: -215.386 Base-Backbone interact. energy: -0.879 local terms energy: -248.978427 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -72.073 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: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -645.703011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.703011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.703011 (E_RNA) where: Base-Base interactions energy: -441.435 where: short stacking energy: -178.772 Base-Backbone interact. energy: -1.956 local terms energy: -202.312541 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -46.954 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: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -547.017164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.017164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.017164 (E_RNA) where: Base-Base interactions energy: -341.168 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.291 local terms energy: -205.558199 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -449.871931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.871931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.871931 (E_RNA) where: Base-Base interactions energy: -261.157 where: short stacking energy: -135.182 Base-Backbone interact. energy: 3.439 local terms energy: -192.154518 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -36.435 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: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -364.974309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.974309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.974309 (E_RNA) where: Base-Base interactions energy: -184.722 where: short stacking energy: -102.609 Base-Backbone interact. energy: 1.486 local terms energy: -181.737863 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -30.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -331.754459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.754459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.754459 (E_RNA) where: Base-Base interactions energy: -170.816 where: short stacking energy: -100.896 Base-Backbone interact. energy: 0.334 local terms energy: -161.272888 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -17.872 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: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -235.159471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.159471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.159471 (E_RNA) where: Base-Base interactions energy: -90.010 where: short stacking energy: -81.401 Base-Backbone interact. energy: 4.497 local terms energy: -149.647015 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -201.655891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.655891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.655891 (E_RNA) where: Base-Base interactions energy: -83.485 where: short stacking energy: -54.288 Base-Backbone interact. energy: 0.764 local terms energy: -118.935389 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: 10.973 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: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -756.357227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.357227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.357227 (E_RNA) where: Base-Base interactions energy: -520.264 where: short stacking energy: -212.682 Base-Backbone interact. energy: -0.154 local terms energy: -235.939425 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -60.949 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: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -740.382821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.382821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.382821 (E_RNA) where: Base-Base interactions energy: -498.315 where: short stacking energy: -214.909 Base-Backbone interact. energy: -1.870 local terms energy: -240.197890 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -63.528 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: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -679.501062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.501062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.501062 (E_RNA) where: Base-Base interactions energy: -440.720 where: short stacking energy: -213.960 Base-Backbone interact. energy: -0.585 local terms energy: -238.195994 where: bonds (distance) C4'-P energy: -46.719 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -67.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -645.720198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.720198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.720198 (E_RNA) where: Base-Base interactions energy: -432.379 where: short stacking energy: -185.321 Base-Backbone interact. energy: -2.303 local terms energy: -211.038386 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -53.452 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: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -584.821713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.821713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.821713 (E_RNA) where: Base-Base interactions energy: -390.996 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.870 local terms energy: -192.955584 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -33.102 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: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -448.485129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.485129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.485129 (E_RNA) where: Base-Base interactions energy: -256.616 where: short stacking energy: -139.740 Base-Backbone interact. energy: -0.245 local terms energy: -191.623502 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -36.948 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: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -351.441228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.441228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.441228 (E_RNA) where: Base-Base interactions energy: -197.942 where: short stacking energy: -109.875 Base-Backbone interact. energy: -1.078 local terms energy: -152.421082 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -9.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -299.161736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.161736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.161736 (E_RNA) where: Base-Base interactions energy: -155.370 where: short stacking energy: -85.396 Base-Backbone interact. energy: 1.197 local terms energy: -144.989142 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -3.744 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: 40 Temperature: 1.300000 Total energy: -208.605084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.605084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.605084 (E_RNA) where: Base-Base interactions energy: -65.612 where: short stacking energy: -57.689 Base-Backbone interact. energy: 2.680 local terms energy: -145.673532 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -203.726002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.726002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.726002 (E_RNA) where: Base-Base interactions energy: -65.180 where: short stacking energy: -58.170 Base-Backbone interact. energy: -0.341 local terms energy: -138.205011 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: 2.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -742.726842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.726842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.726842 (E_RNA) where: Base-Base interactions energy: -512.963 where: short stacking energy: -224.322 Base-Backbone interact. energy: -0.423 local terms energy: -229.341162 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -65.737 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: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -726.996477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.996477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.996477 (E_RNA) where: Base-Base interactions energy: -497.767 where: short stacking energy: -212.927 Base-Backbone interact. energy: -1.090 local terms energy: -228.139291 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -62.362 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: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -677.529156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.529156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.529156 (E_RNA) where: Base-Base interactions energy: -442.274 where: short stacking energy: -214.590 Base-Backbone interact. energy: -0.017 local terms energy: -235.238470 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -61.217 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: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -598.792313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.792313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.792313 (E_RNA) where: Base-Base interactions energy: -398.123 where: short stacking energy: -184.133 Base-Backbone interact. energy: -1.116 local terms energy: -199.552590 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -45.738 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: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -586.754966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.754966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.754966 (E_RNA) where: Base-Base interactions energy: -381.477 where: short stacking energy: -181.412 Base-Backbone interact. energy: 0.229 local terms energy: -205.506639 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -47.872 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: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -474.046398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.046398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.046398 (E_RNA) where: Base-Base interactions energy: -293.796 where: short stacking energy: -151.209 Base-Backbone interact. energy: -0.770 local terms energy: -179.479914 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -33.039 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: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -349.278149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.278149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.278149 (E_RNA) where: Base-Base interactions energy: -181.169 where: short stacking energy: -100.589 Base-Backbone interact. energy: -0.504 local terms energy: -167.605950 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -12.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -275.160686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.160686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.160686 (E_RNA) where: Base-Base interactions energy: -128.184 where: short stacking energy: -76.908 Base-Backbone interact. energy: -2.041 local terms energy: -144.935225 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -2.922 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: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -211.366340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.366340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.366340 (E_RNA) where: Base-Base interactions energy: -80.403 where: short stacking energy: -82.724 Base-Backbone interact. energy: -0.827 local terms energy: -130.136261 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -4.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -200.790952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.790952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.790952 (E_RNA) where: Base-Base interactions energy: -83.871 where: short stacking energy: -52.239 Base-Backbone interact. energy: 0.039 local terms energy: -116.959424 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: 16.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -750.184225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.184225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.184225 (E_RNA) where: Base-Base interactions energy: -511.462 where: short stacking energy: -218.979 Base-Backbone interact. energy: -1.062 local terms energy: -237.660173 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -46.575 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -65.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -736.410349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.410349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.410349 (E_RNA) where: Base-Base interactions energy: -504.571 where: short stacking energy: -215.847 Base-Backbone interact. energy: -0.870 local terms energy: -230.969437 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -67.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -682.614163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.614163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.614163 (E_RNA) where: Base-Base interactions energy: -459.659 where: short stacking energy: -225.575 Base-Backbone interact. energy: -0.937 local terms energy: -222.018213 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -62.440 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: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -618.288451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.288451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.288451 (E_RNA) where: Base-Base interactions energy: -408.631 where: short stacking energy: -176.862 Base-Backbone interact. energy: -1.630 local terms energy: -208.026886 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -634.391932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.391932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.391932 (E_RNA) where: Base-Base interactions energy: -427.133 where: short stacking energy: -187.633 Base-Backbone interact. energy: 1.957 local terms energy: -209.216069 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -50.508 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -484.589115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.589115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.589115 (E_RNA) where: Base-Base interactions energy: -298.919 where: short stacking energy: -150.083 Base-Backbone interact. energy: -1.005 local terms energy: -184.665061 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -44.142 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: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -360.445603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.445603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.445603 (E_RNA) where: Base-Base interactions energy: -192.430 where: short stacking energy: -105.661 Base-Backbone interact. energy: -1.445 local terms energy: -166.570607 where: bonds (distance) C4'-P energy: -51.020 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -15.620 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: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -244.398717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.398717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.398717 (E_RNA) where: Base-Base interactions energy: -96.280 where: short stacking energy: -81.594 Base-Backbone interact. energy: -0.891 local terms energy: -147.227524 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -2.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -211.484684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.484684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.484684 (E_RNA) where: Base-Base interactions energy: -78.981 where: short stacking energy: -77.465 Base-Backbone interact. energy: -0.212 local terms energy: -132.291856 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -5.137 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: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -200.594116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.594116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.594116 (E_RNA) where: Base-Base interactions energy: -70.404 where: short stacking energy: -48.385 Base-Backbone interact. energy: 0.449 local terms energy: -130.638601 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -8.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -764.761789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.761789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.761789 (E_RNA) where: Base-Base interactions energy: -520.738 where: short stacking energy: -229.733 Base-Backbone interact. energy: -1.022 local terms energy: -243.002048 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -67.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -741.945037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.945037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.945037 (E_RNA) where: Base-Base interactions energy: -511.447 where: short stacking energy: -206.618 Base-Backbone interact. energy: -0.476 local terms energy: -230.021857 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -67.483 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: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -690.134529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.134529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.134529 (E_RNA) where: Base-Base interactions energy: -455.529 where: short stacking energy: -221.738 Base-Backbone interact. energy: -0.138 local terms energy: -234.467826 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -50.388 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -67.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -636.380573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.380573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.380573 (E_RNA) where: Base-Base interactions energy: -413.640 where: short stacking energy: -183.534 Base-Backbone interact. energy: -1.761 local terms energy: -220.980428 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -54.569 flat angles C4'-P-C4' energy: -52.297 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -647.115646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.115646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.115646 (E_RNA) where: Base-Base interactions energy: -435.484 where: short stacking energy: -203.626 Base-Backbone interact. energy: -0.936 local terms energy: -210.695183 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -61.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -462.634082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.634082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.634082 (E_RNA) where: Base-Base interactions energy: -273.238 where: short stacking energy: -149.123 Base-Backbone interact. energy: -2.209 local terms energy: -187.187551 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -40.353 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: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -360.422403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.422403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.422403 (E_RNA) where: Base-Base interactions energy: -201.886 where: short stacking energy: -104.040 Base-Backbone interact. energy: 0.211 local terms energy: -158.747545 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -15.265 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: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -232.305159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.305159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.305159 (E_RNA) where: Base-Base interactions energy: -76.804 where: short stacking energy: -74.486 Base-Backbone interact. energy: 1.455 local terms energy: -156.955842 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -5.331 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: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -228.142079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.142079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.142079 (E_RNA) where: Base-Base interactions energy: -97.786 where: short stacking energy: -65.463 Base-Backbone interact. energy: -0.912 local terms energy: -129.443455 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -3.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -201.984183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.984183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.984183 (E_RNA) where: Base-Base interactions energy: -84.558 where: short stacking energy: -65.525 Base-Backbone interact. energy: 2.966 local terms energy: -120.391959 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: 6.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -767.451132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.451132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.451132 (E_RNA) where: Base-Base interactions energy: -527.080 where: short stacking energy: -227.605 Base-Backbone interact. energy: -0.480 local terms energy: -239.890626 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -70.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -743.756169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.756169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.756169 (E_RNA) where: Base-Base interactions energy: -502.958 where: short stacking energy: -222.580 Base-Backbone interact. energy: -1.471 local terms energy: -239.326776 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -54.176 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -68.484 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: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -671.564985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.564985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.564985 (E_RNA) where: Base-Base interactions energy: -446.095 where: short stacking energy: -204.224 Base-Backbone interact. energy: 0.239 local terms energy: -225.709123 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -57.052 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: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -614.200145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.200145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.200145 (E_RNA) where: Base-Base interactions energy: -398.147 where: short stacking energy: -180.139 Base-Backbone interact. energy: -2.758 local terms energy: -213.295205 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -670.334012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.334012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.334012 (E_RNA) where: Base-Base interactions energy: -449.934 where: short stacking energy: -207.833 Base-Backbone interact. energy: -1.889 local terms energy: -218.511311 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -55.672 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: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -445.409222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.409222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.409222 (E_RNA) where: Base-Base interactions energy: -254.692 where: short stacking energy: -147.371 Base-Backbone interact. energy: -2.042 local terms energy: -188.676028 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -46.107 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: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -343.236877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.236877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.236877 (E_RNA) where: Base-Base interactions energy: -198.404 where: short stacking energy: -109.443 Base-Backbone interact. energy: -0.851 local terms energy: -143.981748 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -8.156 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: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -284.186069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.186069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.186069 (E_RNA) where: Base-Base interactions energy: -135.819 where: short stacking energy: -80.087 Base-Backbone interact. energy: 0.219 local terms energy: -148.586536 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -38.912 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -7.219 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: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -215.536007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.536007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.536007 (E_RNA) where: Base-Base interactions energy: -74.660 where: short stacking energy: -67.107 Base-Backbone interact. energy: -1.940 local terms energy: -138.936138 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: 0.525 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: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -213.278027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.278027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.278027 (E_RNA) where: Base-Base interactions energy: -71.835 where: short stacking energy: -52.282 Base-Backbone interact. energy: -0.834 local terms energy: -140.608677 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: 1.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -776.187938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.187938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.187938 (E_RNA) where: Base-Base interactions energy: -524.816 where: short stacking energy: -224.347 Base-Backbone interact. energy: -1.074 local terms energy: -250.298706 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -36.362 tors. eta vs tors. theta energy: -70.446 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: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -728.491970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.491970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.491970 (E_RNA) where: Base-Base interactions energy: -482.407 where: short stacking energy: -201.268 Base-Backbone interact. energy: -1.957 local terms energy: -244.128290 where: bonds (distance) C4'-P energy: -49.156 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -63.422 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: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -665.778589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.778589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.778589 (E_RNA) where: Base-Base interactions energy: -453.583 where: short stacking energy: -216.599 Base-Backbone interact. energy: -1.087 local terms energy: -211.108514 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -59.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -650.996034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.996034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.996034 (E_RNA) where: Base-Base interactions energy: -417.002 where: short stacking energy: -190.307 Base-Backbone interact. energy: 0.735 local terms energy: -234.729510 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -61.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -534.069349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.069349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.069349 (E_RNA) where: Base-Base interactions energy: -350.962 where: short stacking energy: -153.997 Base-Backbone interact. energy: -1.512 local terms energy: -181.595722 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -33.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -459.716733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.716733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.716733 (E_RNA) where: Base-Base interactions energy: -266.698 where: short stacking energy: -149.282 Base-Backbone interact. energy: -0.600 local terms energy: -192.419458 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -45.809 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: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -356.237388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.237388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.237388 (E_RNA) where: Base-Base interactions energy: -197.605 where: short stacking energy: -103.661 Base-Backbone interact. energy: -0.781 local terms energy: -157.851544 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -10.391 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: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -231.787984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.787984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.787984 (E_RNA) where: Base-Base interactions energy: -81.617 where: short stacking energy: -75.194 Base-Backbone interact. energy: -0.457 local terms energy: -149.714244 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -5.472 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: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -269.430793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.430793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.430793 (E_RNA) where: Base-Base interactions energy: -133.481 where: short stacking energy: -75.650 Base-Backbone interact. energy: -1.853 local terms energy: -134.096588 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: 3.681 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: 45 Temperature: 1.350000 Total energy: -208.047973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.047973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.047973 (E_RNA) where: Base-Base interactions energy: -73.682 where: short stacking energy: -53.979 Base-Backbone interact. energy: -1.600 local terms energy: -132.765918 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -25.482 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: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -753.425904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.425904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.425904 (E_RNA) where: Base-Base interactions energy: -506.688 where: short stacking energy: -222.888 Base-Backbone interact. energy: 0.079 local terms energy: -246.817262 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -67.410 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: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -723.824504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.824504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.824504 (E_RNA) where: Base-Base interactions energy: -491.688 where: short stacking energy: -207.313 Base-Backbone interact. energy: -0.414 local terms energy: -231.722480 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -62.391 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: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -649.999561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.999561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.999561 (E_RNA) where: Base-Base interactions energy: -425.457 where: short stacking energy: -186.254 Base-Backbone interact. energy: -0.760 local terms energy: -223.781822 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -56.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -664.661486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.661486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.661486 (E_RNA) where: Base-Base interactions energy: -437.593 where: short stacking energy: -177.387 Base-Backbone interact. energy: 0.643 local terms energy: -227.712079 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -53.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -489.939954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.939954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.939954 (E_RNA) where: Base-Base interactions energy: -284.622 where: short stacking energy: -145.397 Base-Backbone interact. energy: 0.136 local terms energy: -205.453591 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -505.498509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.498509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.498509 (E_RNA) where: Base-Base interactions energy: -330.233 where: short stacking energy: -135.675 Base-Backbone interact. energy: -0.762 local terms energy: -174.502634 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -28.592 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: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -319.504220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.504220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.504220 (E_RNA) where: Base-Base interactions energy: -172.009 where: short stacking energy: -100.468 Base-Backbone interact. energy: -1.329 local terms energy: -146.165393 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: 0.542 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: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -221.929105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.929105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.929105 (E_RNA) where: Base-Base interactions energy: -73.882 where: short stacking energy: -59.569 Base-Backbone interact. energy: 2.641 local terms energy: -150.688305 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -8.586 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: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -272.346894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.346894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.346894 (E_RNA) where: Base-Base interactions energy: -128.309 where: short stacking energy: -86.246 Base-Backbone interact. energy: -1.264 local terms energy: -142.773924 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -15.942 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: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -204.197792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.197792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.197792 (E_RNA) where: Base-Base interactions energy: -81.151 where: short stacking energy: -50.350 Base-Backbone interact. energy: 0.794 local terms energy: -123.841211 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: 7.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -765.906465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.906465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.906465 (E_RNA) where: Base-Base interactions energy: -527.380 where: short stacking energy: -237.915 Base-Backbone interact. energy: -0.776 local terms energy: -237.751163 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -70.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -739.283810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.283810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.283810 (E_RNA) where: Base-Base interactions energy: -510.224 where: short stacking energy: -220.987 Base-Backbone interact. energy: 0.134 local terms energy: -229.194446 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -68.356 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: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -666.750139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.750139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.750139 (E_RNA) where: Base-Base interactions energy: -451.232 where: short stacking energy: -208.493 Base-Backbone interact. energy: -0.406 local terms energy: -215.111649 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -57.400 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: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -643.363654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.363654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.363654 (E_RNA) where: Base-Base interactions energy: -428.590 where: short stacking energy: -188.893 Base-Backbone interact. energy: -1.124 local terms energy: -213.649475 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -56.727 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: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -487.937809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.937809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.937809 (E_RNA) where: Base-Base interactions energy: -279.650 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.122 local terms energy: -208.165592 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -41.101 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: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -502.344105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.344105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.344105 (E_RNA) where: Base-Base interactions energy: -315.549 where: short stacking energy: -133.144 Base-Backbone interact. energy: -1.338 local terms energy: -185.457406 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -26.985 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: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -315.496886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.496886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.496886 (E_RNA) where: Base-Base interactions energy: -158.758 where: short stacking energy: -103.386 Base-Backbone interact. energy: -1.172 local terms energy: -155.567229 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -11.510 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: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -265.933259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.933259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.933259 (E_RNA) where: Base-Base interactions energy: -101.773 where: short stacking energy: -95.158 Base-Backbone interact. energy: -0.457 local terms energy: -163.702955 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -9.670 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: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -219.534956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.534956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.534956 (E_RNA) where: Base-Base interactions energy: -99.036 where: short stacking energy: -73.932 Base-Backbone interact. energy: -1.189 local terms energy: -119.310416 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -3.257 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: 47 Temperature: 1.350000 Total energy: -190.448988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.448988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.448988 (E_RNA) where: Base-Base interactions energy: -66.343 where: short stacking energy: -55.723 Base-Backbone interact. energy: -0.632 local terms energy: -123.473973 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: 6.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -758.171653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.171653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.171653 (E_RNA) where: Base-Base interactions energy: -506.452 where: short stacking energy: -221.895 Base-Backbone interact. energy: -0.917 local terms energy: -250.802111 where: bonds (distance) C4'-P energy: -48.977 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -63.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -754.851052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.851052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.851052 (E_RNA) where: Base-Base interactions energy: -518.469 where: short stacking energy: -225.966 Base-Backbone interact. energy: -1.364 local terms energy: -235.018242 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -31.707 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: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -674.198686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.198686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.198686 (E_RNA) where: Base-Base interactions energy: -466.750 where: short stacking energy: -198.418 Base-Backbone interact. energy: -2.479 local terms energy: -204.969449 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -57.117 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: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -635.151672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.151672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.151672 (E_RNA) where: Base-Base interactions energy: -402.024 where: short stacking energy: -201.170 Base-Backbone interact. energy: -0.320 local terms energy: -232.807884 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -58.209 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: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -558.507458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.507458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.507458 (E_RNA) where: Base-Base interactions energy: -358.116 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.791 local terms energy: -199.600153 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -38.134 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: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -454.349315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.349315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.349315 (E_RNA) where: Base-Base interactions energy: -273.453 where: short stacking energy: -145.433 Base-Backbone interact. energy: 1.436 local terms energy: -182.332416 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -38.092 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: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -322.982361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.982361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.982361 (E_RNA) where: Base-Base interactions energy: -183.939 where: short stacking energy: -99.146 Base-Backbone interact. energy: -1.448 local terms energy: -137.595002 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -8.762 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: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -243.119524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.119524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.119524 (E_RNA) where: Base-Base interactions energy: -94.664 where: short stacking energy: -93.322 Base-Backbone interact. energy: -0.072 local terms energy: -148.383127 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -10.422 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: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -210.989664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.989664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.989664 (E_RNA) where: Base-Base interactions energy: -94.623 where: short stacking energy: -69.137 Base-Backbone interact. energy: -0.912 local terms energy: -115.454584 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: 9.660 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: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -218.547452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.547452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.547452 (E_RNA) where: Base-Base interactions energy: -94.649 where: short stacking energy: -66.675 Base-Backbone interact. energy: -0.524 local terms energy: -123.375136 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -6.916 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: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -757.242517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.242517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.242517 (E_RNA) where: Base-Base interactions energy: -516.384 where: short stacking energy: -235.566 Base-Backbone interact. energy: -1.458 local terms energy: -239.400845 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -72.168 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: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -749.678326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.678326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.678326 (E_RNA) where: Base-Base interactions energy: -523.647 where: short stacking energy: -228.385 Base-Backbone interact. energy: -0.675 local terms energy: -225.355681 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -59.741 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: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -674.087804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.087804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.087804 (E_RNA) where: Base-Base interactions energy: -454.326 where: short stacking energy: -221.974 Base-Backbone interact. energy: -0.681 local terms energy: -219.079990 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -55.753 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: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -667.894694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.894694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.894694 (E_RNA) where: Base-Base interactions energy: -452.244 where: short stacking energy: -200.396 Base-Backbone interact. energy: -2.403 local terms energy: -213.247385 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -59.575 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: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -546.383461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.383461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.383461 (E_RNA) where: Base-Base interactions energy: -369.907 where: short stacking energy: -169.992 Base-Backbone interact. energy: -1.503 local terms energy: -174.973675 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -20.527 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: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -440.502913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.502913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.502913 (E_RNA) where: Base-Base interactions energy: -253.315 where: short stacking energy: -146.986 Base-Backbone interact. energy: 0.383 local terms energy: -187.570755 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -30.880 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: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -319.165529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.165529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.165529 (E_RNA) where: Base-Base interactions energy: -159.681 where: short stacking energy: -99.864 Base-Backbone interact. energy: -0.782 local terms energy: -158.702014 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -45.811 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -15.566 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: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -239.699836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.699836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.699836 (E_RNA) where: Base-Base interactions energy: -98.666 where: short stacking energy: -80.064 Base-Backbone interact. energy: -0.464 local terms energy: -140.569765 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -5.395 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: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -216.736755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.736755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.736755 (E_RNA) where: Base-Base interactions energy: -90.503 where: short stacking energy: -63.112 Base-Backbone interact. energy: -0.537 local terms energy: -125.696347 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: 1.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -231.633413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.633413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.633413 (E_RNA) where: Base-Base interactions energy: -105.834 where: short stacking energy: -68.252 Base-Backbone interact. energy: -1.356 local terms energy: -124.443285 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: 5.446 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: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -768.098882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.098882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.098882 (E_RNA) where: Base-Base interactions energy: -525.617 where: short stacking energy: -238.274 Base-Backbone interact. energy: -0.956 local terms energy: -241.525414 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -67.319 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: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -720.817645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.817645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.817645 (E_RNA) where: Base-Base interactions energy: -488.859 where: short stacking energy: -214.425 Base-Backbone interact. energy: 0.397 local terms energy: -232.355584 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -61.906 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: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -683.393969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.393969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.393969 (E_RNA) where: Base-Base interactions energy: -461.315 where: short stacking energy: -211.255 Base-Backbone interact. energy: 0.531 local terms energy: -222.609512 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -55.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -669.755107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.755107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.755107 (E_RNA) where: Base-Base interactions energy: -446.677 where: short stacking energy: -192.978 Base-Backbone interact. energy: -2.646 local terms energy: -220.432237 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -52.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -557.628862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.628862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.628862 (E_RNA) where: Base-Base interactions energy: -362.131 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.808 local terms energy: -194.690551 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -40.339 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: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -441.654071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.654071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.654071 (E_RNA) where: Base-Base interactions energy: -261.744 where: short stacking energy: -144.234 Base-Backbone interact. energy: 0.149 local terms energy: -180.058801 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -42.216 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: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -347.857074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.857074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.857074 (E_RNA) where: Base-Base interactions energy: -183.144 where: short stacking energy: -103.708 Base-Backbone interact. energy: 1.119 local terms energy: -165.832516 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -11.046 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: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -248.009633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.009633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.009633 (E_RNA) where: Base-Base interactions energy: -115.276 where: short stacking energy: -57.956 Base-Backbone interact. energy: -1.895 local terms energy: -130.838741 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: 8.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -226.610423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.610423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.610423 (E_RNA) where: Base-Base interactions energy: -105.664 where: short stacking energy: -69.009 Base-Backbone interact. energy: -0.810 local terms energy: -120.136884 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -17.485 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: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -220.521144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.521144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.521144 (E_RNA) where: Base-Base interactions energy: -83.527 where: short stacking energy: -65.309 Base-Backbone interact. energy: -0.245 local terms energy: -136.748434 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -3.564 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: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -772.374163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.374163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.374163 (E_RNA) where: Base-Base interactions energy: -525.463 where: short stacking energy: -231.725 Base-Backbone interact. energy: -1.309 local terms energy: -245.601791 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -39.687 tors. eta vs tors. theta energy: -65.631 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: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -744.628144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.628144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.628144 (E_RNA) where: Base-Base interactions energy: -509.777 where: short stacking energy: -220.008 Base-Backbone interact. energy: -0.852 local terms energy: -233.999421 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -52.410 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -67.288 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: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -685.346879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.346879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.346879 (E_RNA) where: Base-Base interactions energy: -442.781 where: short stacking energy: -204.877 Base-Backbone interact. energy: -1.684 local terms energy: -240.881959 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -62.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -646.675662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.675662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.675662 (E_RNA) where: Base-Base interactions energy: -437.417 where: short stacking energy: -191.256 Base-Backbone interact. energy: -0.575 local terms energy: -208.683519 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -535.055550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.055550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.055550 (E_RNA) where: Base-Base interactions energy: -353.308 where: short stacking energy: -170.643 Base-Backbone interact. energy: 3.087 local terms energy: -184.834207 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -40.220 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: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -452.787580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.787580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.787580 (E_RNA) where: Base-Base interactions energy: -268.477 where: short stacking energy: -129.496 Base-Backbone interact. energy: 1.890 local terms energy: -186.201005 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -30.598 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: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -378.471909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.471909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.471909 (E_RNA) where: Base-Base interactions energy: -205.257 where: short stacking energy: -123.885 Base-Backbone interact. energy: -0.453 local terms energy: -172.761303 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -30.035 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: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -260.401455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.401455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.401455 (E_RNA) where: Base-Base interactions energy: -108.713 where: short stacking energy: -86.464 Base-Backbone interact. energy: 1.166 local terms energy: -152.854365 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -13.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -220.131592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.131592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.131592 (E_RNA) where: Base-Base interactions energy: -85.599 where: short stacking energy: -45.894 Base-Backbone interact. energy: 1.232 local terms energy: -135.765324 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: 2.218 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: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -211.500091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.500091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.500091 (E_RNA) where: Base-Base interactions energy: -103.457 where: short stacking energy: -76.719 Base-Backbone interact. energy: 3.707 local terms energy: -111.749858 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: 8.151 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: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -772.014472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.014472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.014472 (E_RNA) where: Base-Base interactions energy: -527.090 where: short stacking energy: -242.618 Base-Backbone interact. energy: -0.788 local terms energy: -244.136409 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -74.748 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: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -741.050490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.050490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.050490 (E_RNA) where: Base-Base interactions energy: -524.156 where: short stacking energy: -236.298 Base-Backbone interact. energy: -0.911 local terms energy: -215.983497 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -60.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -687.440704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.440704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.440704 (E_RNA) where: Base-Base interactions energy: -476.018 where: short stacking energy: -219.111 Base-Backbone interact. energy: -0.356 local terms energy: -211.066221 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -53.633 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: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -660.699198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.699198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.699198 (E_RNA) where: Base-Base interactions energy: -434.733 where: short stacking energy: -204.088 Base-Backbone interact. energy: 0.696 local terms energy: -226.661669 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -62.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -544.623595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.623595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.623595 (E_RNA) where: Base-Base interactions energy: -356.434 where: short stacking energy: -161.281 Base-Backbone interact. energy: -2.238 local terms energy: -185.951142 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -34.581 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: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -517.241949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.241949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.241949 (E_RNA) where: Base-Base interactions energy: -333.959 where: short stacking energy: -149.118 Base-Backbone interact. energy: -0.681 local terms energy: -182.601819 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -31.802 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: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -325.604427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.604427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.604427 (E_RNA) where: Base-Base interactions energy: -167.569 where: short stacking energy: -99.436 Base-Backbone interact. energy: -0.102 local terms energy: -157.933450 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -12.086 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: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -260.740257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.740257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.740257 (E_RNA) where: Base-Base interactions energy: -118.059 where: short stacking energy: -69.837 Base-Backbone interact. energy: -2.976 local terms energy: -139.705503 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: 3.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -260.569621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.569621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.569621 (E_RNA) where: Base-Base interactions energy: -138.190 where: short stacking energy: -75.774 Base-Backbone interact. energy: 1.711 local terms energy: -124.090631 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -6.532 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: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -197.832749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.832749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.832749 (E_RNA) where: Base-Base interactions energy: -75.729 where: short stacking energy: -70.153 Base-Backbone interact. energy: 1.347 local terms energy: -123.450322 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -1.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -753.678484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.678484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.678484 (E_RNA) where: Base-Base interactions energy: -508.622 where: short stacking energy: -236.023 Base-Backbone interact. energy: -0.302 local terms energy: -244.755405 where: bonds (distance) C4'-P energy: -53.167 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -71.224 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: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -740.470383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.470383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.470383 (E_RNA) where: Base-Base interactions energy: -503.557 where: short stacking energy: -222.750 Base-Backbone interact. energy: -0.668 local terms energy: -236.245174 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -66.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -686.442488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.442488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.442488 (E_RNA) where: Base-Base interactions energy: -454.018 where: short stacking energy: -207.271 Base-Backbone interact. energy: -0.553 local terms energy: -231.871392 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -53.293 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -54.288 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: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -665.769640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.769640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.769640 (E_RNA) where: Base-Base interactions energy: -443.616 where: short stacking energy: -201.679 Base-Backbone interact. energy: -0.065 local terms energy: -222.088491 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -59.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -567.595150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.595150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.595150 (E_RNA) where: Base-Base interactions energy: -382.681 where: short stacking energy: -169.116 Base-Backbone interact. energy: -1.320 local terms energy: -183.593516 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -40.521 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: 53 Temperature: 1.150000 Total energy: -525.436437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.436437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.436437 (E_RNA) where: Base-Base interactions energy: -335.256 where: short stacking energy: -136.851 Base-Backbone interact. energy: 0.520 local terms energy: -190.701052 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -31.009 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: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -329.092445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.092445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.092445 (E_RNA) where: Base-Base interactions energy: -177.819 where: short stacking energy: -102.628 Base-Backbone interact. energy: -0.992 local terms energy: -150.282032 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -14.434 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: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -282.091809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.091809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.091809 (E_RNA) where: Base-Base interactions energy: -145.533 where: short stacking energy: -80.073 Base-Backbone interact. energy: -1.384 local terms energy: -135.174630 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -10.156 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: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -260.989214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.989214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.989214 (E_RNA) where: Base-Base interactions energy: -122.001 where: short stacking energy: -68.365 Base-Backbone interact. energy: -1.934 local terms energy: -137.054062 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -0.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -211.848445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.848445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.848445 (E_RNA) where: Base-Base interactions energy: -88.122 where: short stacking energy: -72.681 Base-Backbone interact. energy: -0.122 local terms energy: -123.604037 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -775.098846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.098846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.098846 (E_RNA) where: Base-Base interactions energy: -523.225 where: short stacking energy: -236.356 Base-Backbone interact. energy: -0.720 local terms energy: -251.153956 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -52.346 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -72.007 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: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -737.903614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.903614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.903614 (E_RNA) where: Base-Base interactions energy: -502.589 where: short stacking energy: -222.299 Base-Backbone interact. energy: -0.606 local terms energy: -234.708619 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -65.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -663.840798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.840798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.840798 (E_RNA) where: Base-Base interactions energy: -431.501 where: short stacking energy: -203.629 Base-Backbone interact. energy: 0.126 local terms energy: -232.465289 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -58.757 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: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -636.225398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.225398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.225398 (E_RNA) where: Base-Base interactions energy: -425.110 where: short stacking energy: -193.435 Base-Backbone interact. energy: 1.053 local terms energy: -212.168500 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -29.424 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: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -553.643282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.643282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.643282 (E_RNA) where: Base-Base interactions energy: -349.925 where: short stacking energy: -153.292 Base-Backbone interact. energy: 0.182 local terms energy: -203.900288 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -522.459940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.459940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.459940 (E_RNA) where: Base-Base interactions energy: -326.256 where: short stacking energy: -134.876 Base-Backbone interact. energy: 0.387 local terms energy: -196.590646 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -37.957 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: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -346.478730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.478730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.478730 (E_RNA) where: Base-Base interactions energy: -191.618 where: short stacking energy: -100.504 Base-Backbone interact. energy: 0.443 local terms energy: -155.303683 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -11.050 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: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -285.510029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.510029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.510029 (E_RNA) where: Base-Base interactions energy: -152.531 where: short stacking energy: -81.163 Base-Backbone interact. energy: -1.109 local terms energy: -131.870207 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -52.277 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -2.156 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: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -245.612266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.612266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.612266 (E_RNA) where: Base-Base interactions energy: -107.708 where: short stacking energy: -75.018 Base-Backbone interact. energy: 1.362 local terms energy: -139.266456 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -5.128 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: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -277.378353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.378353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.378353 (E_RNA) where: Base-Base interactions energy: -138.827 where: short stacking energy: -84.444 Base-Backbone interact. energy: 1.425 local terms energy: -139.976027 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: 2.158 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: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -755.325517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.325517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.325517 (E_RNA) where: Base-Base interactions energy: -519.678 where: short stacking energy: -233.370 Base-Backbone interact. energy: -1.316 local terms energy: -234.331640 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -64.829 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: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -693.380072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.380072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.380072 (E_RNA) where: Base-Base interactions energy: -451.162 where: short stacking energy: -204.238 Base-Backbone interact. energy: -1.866 local terms energy: -240.351750 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -67.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -739.344979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.344979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.344979 (E_RNA) where: Base-Base interactions energy: -503.230 where: short stacking energy: -210.368 Base-Backbone interact. energy: -0.922 local terms energy: -235.193474 where: bonds (distance) C4'-P energy: -50.044 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -61.608 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: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -621.377410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.377410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.377410 (E_RNA) where: Base-Base interactions energy: -418.084 where: short stacking energy: -185.949 Base-Backbone interact. energy: -1.733 local terms energy: -201.560588 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -18.061 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: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -533.891303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.891303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.891303 (E_RNA) where: Base-Base interactions energy: -342.480 where: short stacking energy: -139.284 Base-Backbone interact. energy: -3.984 local terms energy: -187.426867 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -510.281175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.281175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.281175 (E_RNA) where: Base-Base interactions energy: -340.478 where: short stacking energy: -153.372 Base-Backbone interact. energy: 0.539 local terms energy: -170.342378 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -30.708 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: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -348.748409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.748409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.748409 (E_RNA) where: Base-Base interactions energy: -185.060 where: short stacking energy: -102.608 Base-Backbone interact. energy: -0.075 local terms energy: -163.612658 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -13.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -289.936515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.936515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.936515 (E_RNA) where: Base-Base interactions energy: -134.272 where: short stacking energy: -78.573 Base-Backbone interact. energy: -1.070 local terms energy: -154.594149 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -31.121 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: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -299.501621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.501621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.501621 (E_RNA) where: Base-Base interactions energy: -157.102 where: short stacking energy: -81.884 Base-Backbone interact. energy: -1.615 local terms energy: -140.784515 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -21.560 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: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -271.308462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.308462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.308462 (E_RNA) where: Base-Base interactions energy: -135.471 where: short stacking energy: -67.958 Base-Backbone interact. energy: 2.033 local terms energy: -137.870715 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -5.676 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: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -765.728807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.728807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.728807 (E_RNA) where: Base-Base interactions energy: -510.432 where: short stacking energy: -221.581 Base-Backbone interact. energy: -0.174 local terms energy: -255.122535 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -69.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -709.583988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.583988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.583988 (E_RNA) where: Base-Base interactions energy: -469.317 where: short stacking energy: -230.871 Base-Backbone interact. energy: -0.880 local terms energy: -239.387124 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -67.220 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: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -736.506851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.506851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.506851 (E_RNA) where: Base-Base interactions energy: -500.524 where: short stacking energy: -215.804 Base-Backbone interact. energy: -0.369 local terms energy: -235.614474 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -66.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -628.114290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.114290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.114290 (E_RNA) where: Base-Base interactions energy: -418.683 where: short stacking energy: -192.102 Base-Backbone interact. energy: -1.558 local terms energy: -207.873608 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -56.005 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: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -531.113662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.113662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.113662 (E_RNA) where: Base-Base interactions energy: -345.520 where: short stacking energy: -139.560 Base-Backbone interact. energy: 1.048 local terms energy: -186.640782 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -32.015 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: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -527.088759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.088759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.088759 (E_RNA) where: Base-Base interactions energy: -344.017 where: short stacking energy: -151.651 Base-Backbone interact. energy: -2.635 local terms energy: -180.436724 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -34.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -348.334402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.334402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.334402 (E_RNA) where: Base-Base interactions energy: -191.291 where: short stacking energy: -95.300 Base-Backbone interact. energy: 0.657 local terms energy: -157.699811 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -24.434 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: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -320.888521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.888521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.888521 (E_RNA) where: Base-Base interactions energy: -165.785 where: short stacking energy: -101.124 Base-Backbone interact. energy: -2.757 local terms energy: -152.346317 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -7.650 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: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -287.310865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.310865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.310865 (E_RNA) where: Base-Base interactions energy: -136.793 where: short stacking energy: -72.604 Base-Backbone interact. energy: -0.781 local terms energy: -149.737085 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -6.108 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: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -268.007317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.007317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.007317 (E_RNA) where: Base-Base interactions energy: -137.949 where: short stacking energy: -80.467 Base-Backbone interact. energy: 0.017 local terms energy: -130.074983 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -14.330 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: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -760.310190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.310190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.310190 (E_RNA) where: Base-Base interactions energy: -522.437 where: short stacking energy: -227.935 Base-Backbone interact. energy: 0.159 local terms energy: -238.032616 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -65.101 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: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -741.194750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.194750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.194750 (E_RNA) where: Base-Base interactions energy: -500.459 where: short stacking energy: -222.801 Base-Backbone interact. energy: -1.643 local terms energy: -239.091980 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -67.185 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: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -723.210190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.210190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.210190 (E_RNA) where: Base-Base interactions energy: -484.881 where: short stacking energy: -235.423 Base-Backbone interact. energy: -0.587 local terms energy: -237.742084 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -72.996 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: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -640.431455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.431455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.431455 (E_RNA) where: Base-Base interactions energy: -445.184 where: short stacking energy: -207.665 Base-Backbone interact. energy: -1.044 local terms energy: -194.203434 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -59.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -597.539470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.539470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.539470 (E_RNA) where: Base-Base interactions energy: -399.500 where: short stacking energy: -157.824 Base-Backbone interact. energy: -1.250 local terms energy: -196.789323 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -535.314851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.314851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.314851 (E_RNA) where: Base-Base interactions energy: -356.275 where: short stacking energy: -143.130 Base-Backbone interact. energy: -3.194 local terms energy: -175.845119 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -32.043 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: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -328.975609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.975609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.975609 (E_RNA) where: Base-Base interactions energy: -174.473 where: short stacking energy: -110.311 Base-Backbone interact. energy: 0.120 local terms energy: -154.623237 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -16.820 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: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -314.613272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.613272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.613272 (E_RNA) where: Base-Base interactions energy: -161.182 where: short stacking energy: -113.975 Base-Backbone interact. energy: 1.513 local terms energy: -154.944148 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -26.199 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: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -313.659930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.659930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.659930 (E_RNA) where: Base-Base interactions energy: -156.330 where: short stacking energy: -93.927 Base-Backbone interact. energy: 1.089 local terms energy: -158.418402 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -14.296 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: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -238.758963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.758963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.758963 (E_RNA) where: Base-Base interactions energy: -107.129 where: short stacking energy: -54.971 Base-Backbone interact. energy: -0.123 local terms energy: -131.507478 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -20.214 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: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -759.859586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.859586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.859586 (E_RNA) where: Base-Base interactions energy: -510.715 where: short stacking energy: -232.691 Base-Backbone interact. energy: -0.495 local terms energy: -248.649403 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -69.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -728.705975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.705975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.705975 (E_RNA) where: Base-Base interactions energy: -493.583 where: short stacking energy: -208.806 Base-Backbone interact. energy: -0.295 local terms energy: -234.827815 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -66.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -699.248280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.248280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.248280 (E_RNA) where: Base-Base interactions energy: -454.288 where: short stacking energy: -227.857 Base-Backbone interact. energy: -0.912 local terms energy: -244.048824 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -53.181 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -73.085 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: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -649.423316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.423316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.423316 (E_RNA) where: Base-Base interactions energy: -437.402 where: short stacking energy: -199.114 Base-Backbone interact. energy: -1.070 local terms energy: -210.951585 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -55.920 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: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -570.530922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.530922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.530922 (E_RNA) where: Base-Base interactions energy: -364.814 where: short stacking energy: -148.133 Base-Backbone interact. energy: -0.909 local terms energy: -204.807960 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -41.319 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: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -528.162629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.162629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.162629 (E_RNA) where: Base-Base interactions energy: -348.844 where: short stacking energy: -152.739 Base-Backbone interact. energy: -0.709 local terms energy: -178.609772 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -359.057029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.057029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.057029 (E_RNA) where: Base-Base interactions energy: -207.423 where: short stacking energy: -93.979 Base-Backbone interact. energy: -1.500 local terms energy: -150.134112 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -6.662 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: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -270.251213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.251213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.251213 (E_RNA) where: Base-Base interactions energy: -142.912 where: short stacking energy: -78.106 Base-Backbone interact. energy: -0.621 local terms energy: -126.718266 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -312.507386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.507386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.507386 (E_RNA) where: Base-Base interactions energy: -166.045 where: short stacking energy: -91.042 Base-Backbone interact. energy: 0.218 local terms energy: -146.680452 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -5.501 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: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -222.604695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.604695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.604695 (E_RNA) where: Base-Base interactions energy: -89.890 where: short stacking energy: -58.807 Base-Backbone interact. energy: -1.071 local terms energy: -131.643407 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: 5.786 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: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -760.304921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.304921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.304921 (E_RNA) where: Base-Base interactions energy: -517.206 where: short stacking energy: -226.433 Base-Backbone interact. energy: -1.337 local terms energy: -241.761823 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -69.463 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: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -709.997232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.997232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.997232 (E_RNA) where: Base-Base interactions energy: -461.675 where: short stacking energy: -230.477 Base-Backbone interact. energy: -0.492 local terms energy: -247.830160 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -76.559 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: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -705.913521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.913521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.913521 (E_RNA) where: Base-Base interactions energy: -479.330 where: short stacking energy: -205.176 Base-Backbone interact. energy: -0.712 local terms energy: -225.871567 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -26.282 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: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -668.036260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.036260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.036260 (E_RNA) where: Base-Base interactions energy: -444.021 where: short stacking energy: -203.401 Base-Backbone interact. energy: -1.957 local terms energy: -222.059034 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -45.352 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -575.992137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.992137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.992137 (E_RNA) where: Base-Base interactions energy: -379.952 where: short stacking energy: -163.023 Base-Backbone interact. energy: -1.367 local terms energy: -194.673211 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -546.754573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.754573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.754573 (E_RNA) where: Base-Base interactions energy: -371.672 where: short stacking energy: -147.023 Base-Backbone interact. energy: 1.986 local terms energy: -177.068822 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -30.641 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: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -452.496140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.496140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.496140 (E_RNA) where: Base-Base interactions energy: -292.920 where: short stacking energy: -129.949 Base-Backbone interact. energy: -2.121 local terms energy: -157.455170 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -21.546 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: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -342.149213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.149213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.149213 (E_RNA) where: Base-Base interactions energy: -181.763 where: short stacking energy: -98.384 Base-Backbone interact. energy: -2.779 local terms energy: -157.607755 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -9.208 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: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -215.594442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.594442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.594442 (E_RNA) where: Base-Base interactions energy: -93.541 where: short stacking energy: -73.156 Base-Backbone interact. energy: -0.010 local terms energy: -122.043615 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -4.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -213.280886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.280886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.280886 (E_RNA) where: Base-Base interactions energy: -76.586 where: short stacking energy: -66.868 Base-Backbone interact. energy: -0.850 local terms energy: -135.844546 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -743.663086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.663086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.663086 (E_RNA) where: Base-Base interactions energy: -502.398 where: short stacking energy: -221.475 Base-Backbone interact. energy: -0.851 local terms energy: -240.413980 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -64.189 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: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -704.962990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.962990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.962990 (E_RNA) where: Base-Base interactions energy: -466.350 where: short stacking energy: -225.672 Base-Backbone interact. energy: -0.329 local terms energy: -238.283779 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -64.805 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: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -727.530469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.530469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.530469 (E_RNA) where: Base-Base interactions energy: -493.555 where: short stacking energy: -212.455 Base-Backbone interact. energy: -2.232 local terms energy: -231.743172 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -68.374 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: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -647.343190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.343190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.343190 (E_RNA) where: Base-Base interactions energy: -446.604 where: short stacking energy: -171.877 Base-Backbone interact. energy: -3.818 local terms energy: -196.921492 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -47.331 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: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -571.156419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.156419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.156419 (E_RNA) where: Base-Base interactions energy: -369.722 where: short stacking energy: -169.017 Base-Backbone interact. energy: -2.171 local terms energy: -199.264252 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -46.501 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: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -532.557649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.557649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.557649 (E_RNA) where: Base-Base interactions energy: -354.371 where: short stacking energy: -152.107 Base-Backbone interact. energy: -1.835 local terms energy: -176.351261 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -30.889 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: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -445.864144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.864144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.864144 (E_RNA) where: Base-Base interactions energy: -280.121 where: short stacking energy: -136.303 Base-Backbone interact. energy: 0.041 local terms energy: -165.783586 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -28.193 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: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -309.355469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.355469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.355469 (E_RNA) where: Base-Base interactions energy: -174.370 where: short stacking energy: -92.420 Base-Backbone interact. energy: -0.618 local terms energy: -134.367878 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -4.421 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: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -263.371188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.371188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.371188 (E_RNA) where: Base-Base interactions energy: -138.013 where: short stacking energy: -104.315 Base-Backbone interact. energy: -0.275 local terms energy: -125.083628 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -14.894 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: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -213.249098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.249098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.249098 (E_RNA) where: Base-Base interactions energy: -89.256 where: short stacking energy: -68.293 Base-Backbone interact. energy: 5.327 local terms energy: -129.319650 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -7.925 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: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -757.990232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.990232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.990232 (E_RNA) where: Base-Base interactions energy: -507.632 where: short stacking energy: -229.601 Base-Backbone interact. energy: -0.353 local terms energy: -250.005378 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -63.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -715.592530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.592530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.592530 (E_RNA) where: Base-Base interactions energy: -483.477 where: short stacking energy: -219.120 Base-Backbone interact. energy: 0.617 local terms energy: -232.732952 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -65.452 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: 61 Temperature: 1.000000 Total energy: -683.397074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.397074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.397074 (E_RNA) where: Base-Base interactions energy: -454.133 where: short stacking energy: -211.383 Base-Backbone interact. energy: -1.350 local terms energy: -227.913524 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -60.597 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: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -652.679187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.679187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.679187 (E_RNA) where: Base-Base interactions energy: -433.939 where: short stacking energy: -201.324 Base-Backbone interact. energy: -0.580 local terms energy: -218.159739 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -28.341 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: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -564.073697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.073697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.073697 (E_RNA) where: Base-Base interactions energy: -364.685 where: short stacking energy: -175.852 Base-Backbone interact. energy: -0.798 local terms energy: -198.590719 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -556.471379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.471379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.471379 (E_RNA) where: Base-Base interactions energy: -365.689 where: short stacking energy: -165.307 Base-Backbone interact. energy: -0.380 local terms energy: -190.402171 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -44.054 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: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -381.427646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.427646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.427646 (E_RNA) where: Base-Base interactions energy: -225.790 where: short stacking energy: -112.446 Base-Backbone interact. energy: -0.588 local terms energy: -155.049523 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -14.756 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: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -228.171192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.171192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.171192 (E_RNA) where: Base-Base interactions energy: -87.328 where: short stacking energy: -83.294 Base-Backbone interact. energy: -0.807 local terms energy: -140.036306 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -7.597 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: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -292.139948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.139948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.139948 (E_RNA) where: Base-Base interactions energy: -149.617 where: short stacking energy: -95.637 Base-Backbone interact. energy: 1.495 local terms energy: -144.017453 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -8.226 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: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -190.637262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.637262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.637262 (E_RNA) where: Base-Base interactions energy: -78.020 where: short stacking energy: -55.171 Base-Backbone interact. energy: 0.039 local terms energy: -112.656872 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: 6.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -758.469696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.469696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.469696 (E_RNA) where: Base-Base interactions energy: -518.961 where: short stacking energy: -229.975 Base-Backbone interact. energy: 0.827 local terms energy: -240.335173 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -60.252 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: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -733.532900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.532900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.532900 (E_RNA) where: Base-Base interactions energy: -486.760 where: short stacking energy: -208.005 Base-Backbone interact. energy: -0.800 local terms energy: -245.973066 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -51.845 flat angles P-C4'-P energy: -37.406 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: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -663.649575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.649575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.649575 (E_RNA) where: Base-Base interactions energy: -445.923 where: short stacking energy: -195.203 Base-Backbone interact. energy: -2.309 local terms energy: -215.416870 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -55.926 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: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -665.833795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.833795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.833795 (E_RNA) where: Base-Base interactions energy: -436.845 where: short stacking energy: -207.268 Base-Backbone interact. energy: -1.464 local terms energy: -227.524880 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -58.807 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: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -551.184714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.184714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.184714 (E_RNA) where: Base-Base interactions energy: -363.801 where: short stacking energy: -151.704 Base-Backbone interact. energy: 0.351 local terms energy: -187.734996 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -32.266 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: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -506.364449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.364449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.364449 (E_RNA) where: Base-Base interactions energy: -312.164 where: short stacking energy: -137.277 Base-Backbone interact. energy: -1.102 local terms energy: -193.098459 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -38.765 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: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -480.804028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.804028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.804028 (E_RNA) where: Base-Base interactions energy: -304.555 where: short stacking energy: -128.239 Base-Backbone interact. energy: 0.452 local terms energy: -176.700310 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -32.812 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: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -217.573673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.573673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.573673 (E_RNA) where: Base-Base interactions energy: -79.207 where: short stacking energy: -79.746 Base-Backbone interact. energy: -0.895 local terms energy: -137.471754 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -3.376 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: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -294.590430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.590430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.590430 (E_RNA) where: Base-Base interactions energy: -154.216 where: short stacking energy: -74.383 Base-Backbone interact. energy: -1.175 local terms energy: -139.199741 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -5.581 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: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -192.632226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.632226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.632226 (E_RNA) where: Base-Base interactions energy: -70.680 where: short stacking energy: -51.731 Base-Backbone interact. energy: 4.541 local terms energy: -126.493200 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: 9.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -758.763011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.763011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.763011 (E_RNA) where: Base-Base interactions energy: -515.528 where: short stacking energy: -237.249 Base-Backbone interact. energy: 1.645 local terms energy: -244.880565 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -69.931 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: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -746.075201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.075201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.075201 (E_RNA) where: Base-Base interactions energy: -513.015 where: short stacking energy: -211.396 Base-Backbone interact. energy: -0.549 local terms energy: -232.510926 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -64.548 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: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -666.174567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.174567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.174567 (E_RNA) where: Base-Base interactions energy: -439.497 where: short stacking energy: -204.542 Base-Backbone interact. energy: -0.549 local terms energy: -226.128258 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -35.643 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: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -669.595550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.595550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.595550 (E_RNA) where: Base-Base interactions energy: -445.672 where: short stacking energy: -201.531 Base-Backbone interact. energy: -0.385 local terms energy: -223.538580 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -26.917 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: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -576.958804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.958804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.958804 (E_RNA) where: Base-Base interactions energy: -381.793 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.317 local terms energy: -194.848407 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -45.411 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: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -503.544961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.544961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.544961 (E_RNA) where: Base-Base interactions energy: -323.506 where: short stacking energy: -158.250 Base-Backbone interact. energy: -1.567 local terms energy: -178.471921 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -40.348 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: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -486.742376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.742376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.742376 (E_RNA) where: Base-Base interactions energy: -302.086 where: short stacking energy: -148.904 Base-Backbone interact. energy: -1.237 local terms energy: -183.420188 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -47.248 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: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -300.022400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.022400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.022400 (E_RNA) where: Base-Base interactions energy: -152.211 where: short stacking energy: -97.668 Base-Backbone interact. energy: -0.194 local terms energy: -147.617228 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -9.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -209.255279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.255279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.255279 (E_RNA) where: Base-Base interactions energy: -86.964 where: short stacking energy: -56.713 Base-Backbone interact. energy: -2.793 local terms energy: -119.498296 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: 3.608 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: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -197.962832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.962832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.962832 (E_RNA) where: Base-Base interactions energy: -64.570 where: short stacking energy: -52.734 Base-Backbone interact. energy: -1.111 local terms energy: -132.281541 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: 1.913 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: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -761.722525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.722525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.722525 (E_RNA) where: Base-Base interactions energy: -518.659 where: short stacking energy: -212.324 Base-Backbone interact. energy: -0.597 local terms energy: -242.465876 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -64.339 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: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -755.175433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.175433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.175433 (E_RNA) where: Base-Base interactions energy: -502.255 where: short stacking energy: -229.078 Base-Backbone interact. energy: -1.452 local terms energy: -251.468390 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -66.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -685.668342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.668342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.668342 (E_RNA) where: Base-Base interactions energy: -449.975 where: short stacking energy: -213.932 Base-Backbone interact. energy: -0.162 local terms energy: -235.531411 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -64.959 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: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -648.964257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.964257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.964257 (E_RNA) where: Base-Base interactions energy: -452.273 where: short stacking energy: -197.751 Base-Backbone interact. energy: 0.280 local terms energy: -196.970313 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -53.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -557.535026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.535026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.535026 (E_RNA) where: Base-Base interactions energy: -360.605 where: short stacking energy: -146.474 Base-Backbone interact. energy: 0.719 local terms energy: -197.648871 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -28.022 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: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -490.694336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.694336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.694336 (E_RNA) where: Base-Base interactions energy: -297.005 where: short stacking energy: -155.843 Base-Backbone interact. energy: -1.890 local terms energy: -191.799461 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -36.736 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: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -483.997951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.997951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.997951 (E_RNA) where: Base-Base interactions energy: -297.612 where: short stacking energy: -142.594 Base-Backbone interact. energy: -1.064 local terms energy: -185.321476 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -28.501 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: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -327.101463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.101463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.101463 (E_RNA) where: Base-Base interactions energy: -190.241 where: short stacking energy: -106.449 Base-Backbone interact. energy: -0.505 local terms energy: -136.354943 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -12.367 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: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -226.640426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.640426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.640426 (E_RNA) where: Base-Base interactions energy: -82.548 where: short stacking energy: -78.243 Base-Backbone interact. energy: -0.395 local terms energy: -143.697115 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -5.012 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: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -271.851618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.851618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.851618 (E_RNA) where: Base-Base interactions energy: -139.500 where: short stacking energy: -86.317 Base-Backbone interact. energy: -1.927 local terms energy: -130.425179 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -8.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -763.378074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.378074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.378074 (E_RNA) where: Base-Base interactions energy: -516.779 where: short stacking energy: -213.374 Base-Backbone interact. energy: -1.132 local terms energy: -245.467389 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -62.931 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: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -740.793710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.793710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.793710 (E_RNA) where: Base-Base interactions energy: -507.172 where: short stacking energy: -224.362 Base-Backbone interact. energy: -0.775 local terms energy: -232.847210 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -67.893 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: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -676.121809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.121809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.121809 (E_RNA) where: Base-Base interactions energy: -442.221 where: short stacking energy: -219.987 Base-Backbone interact. energy: -0.218 local terms energy: -233.682599 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -66.378 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: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -669.179533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.179533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.179533 (E_RNA) where: Base-Base interactions energy: -441.371 where: short stacking energy: -196.195 Base-Backbone interact. energy: -0.240 local terms energy: -227.568040 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -32.578 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: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -585.792799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.792799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.792799 (E_RNA) where: Base-Base interactions energy: -376.154 where: short stacking energy: -160.351 Base-Backbone interact. energy: -2.462 local terms energy: -207.176062 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -503.124287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.124287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.124287 (E_RNA) where: Base-Base interactions energy: -324.156 where: short stacking energy: -150.480 Base-Backbone interact. energy: -1.728 local terms energy: -177.240099 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -501.803655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.803655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.803655 (E_RNA) where: Base-Base interactions energy: -323.007 where: short stacking energy: -144.548 Base-Backbone interact. energy: 4.828 local terms energy: -183.624097 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -367.140004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.140004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.140004 (E_RNA) where: Base-Base interactions energy: -204.980 where: short stacking energy: -109.751 Base-Backbone interact. energy: -1.616 local terms energy: -160.544403 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -17.596 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: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -258.354443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.354443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.354443 (E_RNA) where: Base-Base interactions energy: -131.402 where: short stacking energy: -77.580 Base-Backbone interact. energy: -1.167 local terms energy: -125.784896 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: 0.982 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: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -215.801645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.801645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.801645 (E_RNA) where: Base-Base interactions energy: -88.045 where: short stacking energy: -75.523 Base-Backbone interact. energy: -0.921 local terms energy: -126.836223 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -0.931 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: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -768.606926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.606926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.606926 (E_RNA) where: Base-Base interactions energy: -515.494 where: short stacking energy: -226.019 Base-Backbone interact. energy: 0.806 local terms energy: -253.918212 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -52.161 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -68.103 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: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -748.630151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.630151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.630151 (E_RNA) where: Base-Base interactions energy: -506.277 where: short stacking energy: -223.031 Base-Backbone interact. energy: 0.143 local terms energy: -242.496441 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -53.355 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -66.088 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: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -678.278339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.278339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.278339 (E_RNA) where: Base-Base interactions energy: -452.459 where: short stacking energy: -211.571 Base-Backbone interact. energy: -0.281 local terms energy: -225.538998 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -38.328 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: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -654.673147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.673147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.673147 (E_RNA) where: Base-Base interactions energy: -443.469 where: short stacking energy: -197.008 Base-Backbone interact. energy: 1.785 local terms energy: -212.989444 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -59.011 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: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -586.632853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.632853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.632853 (E_RNA) where: Base-Base interactions energy: -402.293 where: short stacking energy: -173.594 Base-Backbone interact. energy: -2.081 local terms energy: -182.259207 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -463.324271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.324271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.324271 (E_RNA) where: Base-Base interactions energy: -292.266 where: short stacking energy: -133.941 Base-Backbone interact. energy: -0.172 local terms energy: -170.886802 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -22.607 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: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -493.674299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.674299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.674299 (E_RNA) where: Base-Base interactions energy: -315.395 where: short stacking energy: -131.451 Base-Backbone interact. energy: -0.633 local terms energy: -177.646625 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -33.853 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: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -393.426749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.426749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.426749 (E_RNA) where: Base-Base interactions energy: -229.147 where: short stacking energy: -125.369 Base-Backbone interact. energy: -1.349 local terms energy: -162.930286 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -26.168 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: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -209.683664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.683664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.683664 (E_RNA) where: Base-Base interactions energy: -76.756 where: short stacking energy: -71.077 Base-Backbone interact. energy: 1.002 local terms energy: -133.929654 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: 5.640 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: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -232.172096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.172096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.172096 (E_RNA) where: Base-Base interactions energy: -115.964 where: short stacking energy: -67.799 Base-Backbone interact. energy: 1.772 local terms energy: -117.980365 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: 2.996 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: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -769.128492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.128492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.128492 (E_RNA) where: Base-Base interactions energy: -516.299 where: short stacking energy: -235.356 Base-Backbone interact. energy: -1.786 local terms energy: -251.044079 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -71.465 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: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -752.668175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.668175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.668175 (E_RNA) where: Base-Base interactions energy: -505.331 where: short stacking energy: -223.824 Base-Backbone interact. energy: -0.444 local terms energy: -246.892744 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -62.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -699.901577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.901577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.901577 (E_RNA) where: Base-Base interactions energy: -459.383 where: short stacking energy: -195.335 Base-Backbone interact. energy: -0.140 local terms energy: -240.377680 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -64.392 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: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -654.676865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.676865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.676865 (E_RNA) where: Base-Base interactions energy: -424.851 where: short stacking energy: -197.947 Base-Backbone interact. energy: -0.146 local terms energy: -229.679775 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -61.650 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: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -582.640047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.640047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.640047 (E_RNA) where: Base-Base interactions energy: -380.681 where: short stacking energy: -168.721 Base-Backbone interact. energy: -1.215 local terms energy: -200.744044 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -41.668 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: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -474.573914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.573914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.573914 (E_RNA) where: Base-Base interactions energy: -310.207 where: short stacking energy: -150.175 Base-Backbone interact. energy: -1.146 local terms energy: -163.221065 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -27.679 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: 67 Temperature: 1.200000 Total energy: -512.021648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.021648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.021648 (E_RNA) where: Base-Base interactions energy: -321.069 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.452 local terms energy: -190.500685 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -43.830 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: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -348.589119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.589119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.589119 (E_RNA) where: Base-Base interactions energy: -197.000 where: short stacking energy: -95.571 Base-Backbone interact. energy: 2.048 local terms energy: -153.636463 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -10.959 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: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -229.944689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.944689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.944689 (E_RNA) where: Base-Base interactions energy: -97.798 where: short stacking energy: -57.172 Base-Backbone interact. energy: 1.834 local terms energy: -133.980520 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: 6.070 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: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -207.627367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.627367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.627367 (E_RNA) where: Base-Base interactions energy: -67.667 where: short stacking energy: -56.988 Base-Backbone interact. energy: -0.540 local terms energy: -139.420300 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -12.130 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: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -754.378191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.378191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.378191 (E_RNA) where: Base-Base interactions energy: -507.198 where: short stacking energy: -229.991 Base-Backbone interact. energy: -0.681 local terms energy: -246.498879 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -75.266 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: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -739.854556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.854556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.854556 (E_RNA) where: Base-Base interactions energy: -504.074 where: short stacking energy: -223.103 Base-Backbone interact. energy: -1.481 local terms energy: -234.299248 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -63.658 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: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -658.079991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.079991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.079991 (E_RNA) where: Base-Base interactions energy: -420.794 where: short stacking energy: -194.251 Base-Backbone interact. energy: -0.376 local terms energy: -236.909967 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -54.769 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -57.239 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: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -628.600362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.600362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.600362 (E_RNA) where: Base-Base interactions energy: -419.005 where: short stacking energy: -188.178 Base-Backbone interact. energy: -1.463 local terms energy: -208.131850 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -50.257 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: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -581.826734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.826734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.826734 (E_RNA) where: Base-Base interactions energy: -384.624 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.363 local terms energy: -196.840305 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -486.038987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.038987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.038987 (E_RNA) where: Base-Base interactions energy: -317.103 where: short stacking energy: -136.044 Base-Backbone interact. energy: -2.203 local terms energy: -166.733360 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -24.818 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: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -482.742017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.742017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.742017 (E_RNA) where: Base-Base interactions energy: -293.086 where: short stacking energy: -139.709 Base-Backbone interact. energy: -1.834 local terms energy: -187.821250 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -27.580 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: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -327.228858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.228858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.228858 (E_RNA) where: Base-Base interactions energy: -185.483 where: short stacking energy: -94.687 Base-Backbone interact. energy: 3.340 local terms energy: -145.086265 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -11.062 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: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -213.977773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.977773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.977773 (E_RNA) where: Base-Base interactions energy: -79.478 where: short stacking energy: -70.596 Base-Backbone interact. energy: 1.012 local terms energy: -135.512464 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -23.794 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: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -223.960405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.960405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.960405 (E_RNA) where: Base-Base interactions energy: -100.122 where: short stacking energy: -75.958 Base-Backbone interact. energy: -1.117 local terms energy: -122.720679 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -1.262 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: 69 Temperature: 0.900000 Total energy: -756.508042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.508042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.508042 (E_RNA) where: Base-Base interactions energy: -519.187 where: short stacking energy: -227.798 Base-Backbone interact. energy: -0.504 local terms energy: -236.817643 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -71.975 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: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -744.154400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.154400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.154400 (E_RNA) where: Base-Base interactions energy: -494.741 where: short stacking energy: -218.624 Base-Backbone interact. energy: -1.596 local terms energy: -247.817306 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -49.659 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -67.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -668.895707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.895707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.895707 (E_RNA) where: Base-Base interactions energy: -429.695 where: short stacking energy: -199.695 Base-Backbone interact. energy: 0.317 local terms energy: -239.518031 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -60.280 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: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -641.287598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.287598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.287598 (E_RNA) where: Base-Base interactions energy: -419.987 where: short stacking energy: -198.288 Base-Backbone interact. energy: -0.867 local terms energy: -220.433274 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -50.230 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: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -594.818335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.818335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.818335 (E_RNA) where: Base-Base interactions energy: -404.078 where: short stacking energy: -163.590 Base-Backbone interact. energy: 0.487 local terms energy: -191.227887 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -39.751 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: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -533.212274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.212274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.212274 (E_RNA) where: Base-Base interactions energy: -339.991 where: short stacking energy: -170.258 Base-Backbone interact. energy: -0.481 local terms energy: -192.739677 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -449.945175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.945175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.945175 (E_RNA) where: Base-Base interactions energy: -289.627 where: short stacking energy: -135.658 Base-Backbone interact. energy: -0.489 local terms energy: -159.829407 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -24.517 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: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -331.134572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.134572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.134572 (E_RNA) where: Base-Base interactions energy: -177.163 where: short stacking energy: -96.124 Base-Backbone interact. energy: -0.276 local terms energy: -153.695465 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -16.049 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: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -293.115138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.115138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.115138 (E_RNA) where: Base-Base interactions energy: -165.695 where: short stacking energy: -88.205 Base-Backbone interact. energy: 2.621 local terms energy: -130.041039 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -3.192 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: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -213.786747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.786747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.786747 (E_RNA) where: Base-Base interactions energy: -88.752 where: short stacking energy: -60.913 Base-Backbone interact. energy: 0.323 local terms energy: -125.357920 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: 1.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -756.956608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.956608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.956608 (E_RNA) where: Base-Base interactions energy: -508.364 where: short stacking energy: -218.035 Base-Backbone interact. energy: 1.320 local terms energy: -249.913080 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -41.257 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: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -749.240583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.240583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.240583 (E_RNA) where: Base-Base interactions energy: -511.303 where: short stacking energy: -239.944 Base-Backbone interact. energy: -0.990 local terms energy: -236.947577 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -68.967 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: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -676.859156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.859156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.859156 (E_RNA) where: Base-Base interactions energy: -446.908 where: short stacking energy: -219.920 Base-Backbone interact. energy: 4.155 local terms energy: -234.106077 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -49.935 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -56.592 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: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -631.357651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.357651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.357651 (E_RNA) where: Base-Base interactions energy: -426.558 where: short stacking energy: -182.334 Base-Backbone interact. energy: -2.085 local terms energy: -202.714297 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -50.349 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: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -572.634920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.634920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.634920 (E_RNA) where: Base-Base interactions energy: -366.875 where: short stacking energy: -170.029 Base-Backbone interact. energy: -0.753 local terms energy: -205.006150 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -521.207242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.207242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.207242 (E_RNA) where: Base-Base interactions energy: -322.157 where: short stacking energy: -146.848 Base-Backbone interact. energy: -0.140 local terms energy: -198.910163 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -39.705 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: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -435.387081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.387081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.387081 (E_RNA) where: Base-Base interactions energy: -268.288 where: short stacking energy: -112.957 Base-Backbone interact. energy: 0.150 local terms energy: -167.249284 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -13.444 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: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -377.825677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.825677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.825677 (E_RNA) where: Base-Base interactions energy: -222.244 where: short stacking energy: -119.380 Base-Backbone interact. energy: -1.044 local terms energy: -154.537863 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -22.672 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: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -303.001017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.001017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.001017 (E_RNA) where: Base-Base interactions energy: -142.610 where: short stacking energy: -80.701 Base-Backbone interact. energy: -1.039 local terms energy: -159.352493 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -3.771 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: 70 Temperature: 1.350000 Total energy: -204.726130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.726130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.726130 (E_RNA) where: Base-Base interactions energy: -65.245 where: short stacking energy: -56.966 Base-Backbone interact. energy: -0.814 local terms energy: -138.667591 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: 1.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -772.244407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.244407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.244407 (E_RNA) where: Base-Base interactions energy: -512.479 where: short stacking energy: -229.883 Base-Backbone interact. energy: -0.876 local terms energy: -258.890032 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -72.351 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: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -734.427859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.427859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.427859 (E_RNA) where: Base-Base interactions energy: -502.908 where: short stacking energy: -233.892 Base-Backbone interact. energy: -2.636 local terms energy: -228.884183 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -70.906 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: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -673.624120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.624120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.624120 (E_RNA) where: Base-Base interactions energy: -454.903 where: short stacking energy: -208.542 Base-Backbone interact. energy: 1.657 local terms energy: -220.377577 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -60.854 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: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -615.781025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.781025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.781025 (E_RNA) where: Base-Base interactions energy: -398.114 where: short stacking energy: -180.804 Base-Backbone interact. energy: 0.226 local terms energy: -217.892717 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -642.354207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.354207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.354207 (E_RNA) where: Base-Base interactions energy: -431.402 where: short stacking energy: -198.868 Base-Backbone interact. energy: -1.034 local terms energy: -209.918031 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -62.221 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: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -529.643370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.643370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.643370 (E_RNA) where: Base-Base interactions energy: -346.252 where: short stacking energy: -156.526 Base-Backbone interact. energy: -0.056 local terms energy: -183.335235 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -450.306925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.306925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.306925 (E_RNA) where: Base-Base interactions energy: -276.239 where: short stacking energy: -123.102 Base-Backbone interact. energy: -1.690 local terms energy: -172.378570 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -22.454 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: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -353.794152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.794152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.794152 (E_RNA) where: Base-Base interactions energy: -204.043 where: short stacking energy: -101.164 Base-Backbone interact. energy: 4.745 local terms energy: -154.496219 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -15.122 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: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -340.294235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.294235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.294235 (E_RNA) where: Base-Base interactions energy: -201.252 where: short stacking energy: -115.673 Base-Backbone interact. energy: 1.486 local terms energy: -140.528361 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -12.987 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: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -197.045811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.045811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.045811 (E_RNA) where: Base-Base interactions energy: -68.942 where: short stacking energy: -60.420 Base-Backbone interact. energy: -2.158 local terms energy: -125.946278 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: 5.876 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: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -762.088021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.088021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.088021 (E_RNA) where: Base-Base interactions energy: -508.119 where: short stacking energy: -236.261 Base-Backbone interact. energy: -2.480 local terms energy: -251.489255 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -70.409 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: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -753.794411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.794411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.794411 (E_RNA) where: Base-Base interactions energy: -513.984 where: short stacking energy: -212.318 Base-Backbone interact. energy: -1.102 local terms energy: -238.707958 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -69.884 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: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -710.421939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.421939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.421939 (E_RNA) where: Base-Base interactions energy: -473.743 where: short stacking energy: -211.072 Base-Backbone interact. energy: -1.023 local terms energy: -235.655835 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -55.711 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -66.280 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: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -590.314956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.314956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.314956 (E_RNA) where: Base-Base interactions energy: -380.944 where: short stacking energy: -155.749 Base-Backbone interact. energy: -1.531 local terms energy: -207.840188 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -37.536 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: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -606.653047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.653047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.653047 (E_RNA) where: Base-Base interactions energy: -394.713 where: short stacking energy: -170.808 Base-Backbone interact. energy: -2.460 local terms energy: -209.479956 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -46.384 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: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -534.054836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.054836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.054836 (E_RNA) where: Base-Base interactions energy: -350.654 where: short stacking energy: -173.037 Base-Backbone interact. energy: 0.849 local terms energy: -184.249129 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -26.153 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: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -406.819740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.819740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.819740 (E_RNA) where: Base-Base interactions energy: -235.822 where: short stacking energy: -115.537 Base-Backbone interact. energy: -1.728 local terms energy: -169.269612 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -22.012 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: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -443.763314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.763314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.763314 (E_RNA) where: Base-Base interactions energy: -292.531 where: short stacking energy: -136.854 Base-Backbone interact. energy: 2.715 local terms energy: -153.946343 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -24.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -308.644408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.644408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.644408 (E_RNA) where: Base-Base interactions energy: -160.642 where: short stacking energy: -100.158 Base-Backbone interact. energy: 0.224 local terms energy: -148.227037 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -12.218 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: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -222.814186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.814186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.814186 (E_RNA) where: Base-Base interactions energy: -113.524 where: short stacking energy: -76.949 Base-Backbone interact. energy: -1.398 local terms energy: -107.891862 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: 1.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -764.232816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.232816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.232816 (E_RNA) where: Base-Base interactions energy: -513.714 where: short stacking energy: -236.215 Base-Backbone interact. energy: -1.183 local terms energy: -249.335042 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -66.759 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: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -762.670379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.670379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.670379 (E_RNA) where: Base-Base interactions energy: -506.187 where: short stacking energy: -240.419 Base-Backbone interact. energy: -1.876 local terms energy: -254.607051 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -71.359 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: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -672.037934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.037934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.037934 (E_RNA) where: Base-Base interactions energy: -440.951 where: short stacking energy: -198.282 Base-Backbone interact. energy: -0.627 local terms energy: -230.460805 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -54.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -612.840603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.840603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.840603 (E_RNA) where: Base-Base interactions energy: -402.228 where: short stacking energy: -180.001 Base-Backbone interact. energy: -0.444 local terms energy: -210.168272 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -38.115 tors. eta vs tors. theta energy: -45.649 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: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -611.375235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.375235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.375235 (E_RNA) where: Base-Base interactions energy: -414.197 where: short stacking energy: -180.404 Base-Backbone interact. energy: -0.518 local terms energy: -196.659962 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -44.308 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: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -542.878484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.878484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.878484 (E_RNA) where: Base-Base interactions energy: -345.940 where: short stacking energy: -166.636 Base-Backbone interact. energy: 1.782 local terms energy: -198.720401 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -35.634 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: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -445.738459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.738459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.738459 (E_RNA) where: Base-Base interactions energy: -264.417 where: short stacking energy: -138.788 Base-Backbone interact. energy: -0.840 local terms energy: -180.481358 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -26.364 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: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -409.237107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.237107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.237107 (E_RNA) where: Base-Base interactions energy: -248.983 where: short stacking energy: -117.502 Base-Backbone interact. energy: 0.648 local terms energy: -160.902223 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -291.921208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.921208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.921208 (E_RNA) where: Base-Base interactions energy: -155.905 where: short stacking energy: -77.449 Base-Backbone interact. energy: -1.146 local terms energy: -134.870072 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: 0.734 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: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -196.404262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.404262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.404262 (E_RNA) where: Base-Base interactions energy: -72.101 where: short stacking energy: -70.383 Base-Backbone interact. energy: 2.133 local terms energy: -126.436228 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -24.642 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: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -781.931970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.931970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.931970 (E_RNA) where: Base-Base interactions energy: -531.446 where: short stacking energy: -233.203 Base-Backbone interact. energy: -0.825 local terms energy: -249.660681 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -56.315 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -73.200 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: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -747.198241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.198241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.198241 (E_RNA) where: Base-Base interactions energy: -518.571 where: short stacking energy: -220.308 Base-Backbone interact. energy: 1.659 local terms energy: -230.286631 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -53.882 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -64.258 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: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -671.294737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.294737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.294737 (E_RNA) where: Base-Base interactions energy: -440.172 where: short stacking energy: -200.453 Base-Backbone interact. energy: -0.444 local terms energy: -230.679613 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -47.666 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -64.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -579.286832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.286832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.286832 (E_RNA) where: Base-Base interactions energy: -374.641 where: short stacking energy: -157.478 Base-Backbone interact. energy: -1.686 local terms energy: -202.960348 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -36.500 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: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -615.303280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.303280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.303280 (E_RNA) where: Base-Base interactions energy: -408.140 where: short stacking energy: -172.854 Base-Backbone interact. energy: -0.103 local terms energy: -207.060449 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -48.390 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: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -473.227212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.227212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.227212 (E_RNA) where: Base-Base interactions energy: -305.946 where: short stacking energy: -134.917 Base-Backbone interact. energy: -0.695 local terms energy: -166.586442 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -27.623 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: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -419.214903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.214903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.214903 (E_RNA) where: Base-Base interactions energy: -244.955 where: short stacking energy: -131.072 Base-Backbone interact. energy: -0.539 local terms energy: -173.720665 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -26.368 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: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -428.403992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.403992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.403992 (E_RNA) where: Base-Base interactions energy: -268.641 where: short stacking energy: -123.657 Base-Backbone interact. energy: 0.188 local terms energy: -159.950750 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -26.677 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: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -261.392029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.392029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.392029 (E_RNA) where: Base-Base interactions energy: -126.601 where: short stacking energy: -69.648 Base-Backbone interact. energy: -0.373 local terms energy: -134.417327 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -19.423 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: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -199.055750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.055750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.055750 (E_RNA) where: Base-Base interactions energy: -61.449 where: short stacking energy: -60.793 Base-Backbone interact. energy: 2.251 local terms energy: -139.857308 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -20.899 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: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -776.387632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.387632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.387632 (E_RNA) where: Base-Base interactions energy: -528.208 where: short stacking energy: -238.416 Base-Backbone interact. energy: -1.031 local terms energy: -247.148384 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -68.395 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: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -732.756249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.756249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.756249 (E_RNA) where: Base-Base interactions energy: -506.241 where: short stacking energy: -223.651 Base-Backbone interact. energy: -0.779 local terms energy: -225.735707 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -63.526 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: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -691.176502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.176502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.176502 (E_RNA) where: Base-Base interactions energy: -472.144 where: short stacking energy: -198.866 Base-Backbone interact. energy: -0.914 local terms energy: -218.118380 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -58.449 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: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -605.505430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.505430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.505430 (E_RNA) where: Base-Base interactions energy: -380.861 where: short stacking energy: -190.243 Base-Backbone interact. energy: -0.635 local terms energy: -224.009800 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -46.476 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: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -535.281498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.281498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.281498 (E_RNA) where: Base-Base interactions energy: -351.651 where: short stacking energy: -139.337 Base-Backbone interact. energy: -0.887 local terms energy: -182.743056 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -30.489 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: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -505.850465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.850465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.850465 (E_RNA) where: Base-Base interactions energy: -323.845 where: short stacking energy: -153.438 Base-Backbone interact. energy: -0.239 local terms energy: -181.766219 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -393.306095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.306095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.306095 (E_RNA) where: Base-Base interactions energy: -239.858 where: short stacking energy: -119.701 Base-Backbone interact. energy: -1.135 local terms energy: -152.313862 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -21.800 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: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -390.790425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.790425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.790425 (E_RNA) where: Base-Base interactions energy: -236.996 where: short stacking energy: -119.500 Base-Backbone interact. energy: 0.311 local terms energy: -154.105694 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -20.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -318.688982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.688982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.688982 (E_RNA) where: Base-Base interactions energy: -169.222 where: short stacking energy: -89.616 Base-Backbone interact. energy: 0.082 local terms energy: -149.548662 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -10.990 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: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -202.629572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.629572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.629572 (E_RNA) where: Base-Base interactions energy: -71.397 where: short stacking energy: -59.398 Base-Backbone interact. energy: -0.297 local terms energy: -130.936308 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -6.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -754.592702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.592702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.592702 (E_RNA) where: Base-Base interactions energy: -515.390 where: short stacking energy: -215.638 Base-Backbone interact. energy: -0.858 local terms energy: -238.343974 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -59.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -757.913992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.913992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.913992 (E_RNA) where: Base-Base interactions energy: -497.782 where: short stacking energy: -231.094 Base-Backbone interact. energy: 0.139 local terms energy: -260.270378 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -78.648 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: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -688.146937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.146937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.146937 (E_RNA) where: Base-Base interactions energy: -456.673 where: short stacking energy: -205.574 Base-Backbone interact. energy: 0.802 local terms energy: -232.275371 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -60.848 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: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -637.828513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.828513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.828513 (E_RNA) where: Base-Base interactions energy: -431.933 where: short stacking energy: -171.805 Base-Backbone interact. energy: -0.471 local terms energy: -205.423880 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -41.396 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: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -571.482455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.482455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.482455 (E_RNA) where: Base-Base interactions energy: -364.178 where: short stacking energy: -173.952 Base-Backbone interact. energy: -1.506 local terms energy: -205.798182 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -49.187 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: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -513.163171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.163171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.163171 (E_RNA) where: Base-Base interactions energy: -338.587 where: short stacking energy: -150.930 Base-Backbone interact. energy: -3.018 local terms energy: -171.557713 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -30.568 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: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -426.084854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.084854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.084854 (E_RNA) where: Base-Base interactions energy: -260.810 where: short stacking energy: -114.209 Base-Backbone interact. energy: -0.060 local terms energy: -165.215347 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -27.911 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: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -352.434960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.434960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.434960 (E_RNA) where: Base-Base interactions energy: -205.787 where: short stacking energy: -109.852 Base-Backbone interact. energy: -0.401 local terms energy: -146.246403 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -13.460 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: 76 Temperature: 1.300000 Total energy: -309.749911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.749911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.749911 (E_RNA) where: Base-Base interactions energy: -171.212 where: short stacking energy: -75.900 Base-Backbone interact. energy: -1.597 local terms energy: -136.940754 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -3.267 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: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -233.661777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.661777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.661777 (E_RNA) where: Base-Base interactions energy: -93.442 where: short stacking energy: -76.134 Base-Backbone interact. energy: 1.831 local terms energy: -142.050837 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -7.283 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: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -769.661381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.661381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.661381 (E_RNA) where: Base-Base interactions energy: -520.887 where: short stacking energy: -238.504 Base-Backbone interact. energy: -0.470 local terms energy: -248.303758 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -69.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -755.101213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.101213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.101213 (E_RNA) where: Base-Base interactions energy: -511.695 where: short stacking energy: -224.680 Base-Backbone interact. energy: 0.035 local terms energy: -243.440889 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -68.039 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: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -682.675868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.675868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.675868 (E_RNA) where: Base-Base interactions energy: -457.326 where: short stacking energy: -199.505 Base-Backbone interact. energy: -1.138 local terms energy: -224.212751 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -38.639 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: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -606.218865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.218865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.218865 (E_RNA) where: Base-Base interactions energy: -409.882 where: short stacking energy: -178.901 Base-Backbone interact. energy: -2.456 local terms energy: -193.881010 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -41.671 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: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -616.613381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.613381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.613381 (E_RNA) where: Base-Base interactions energy: -402.714 where: short stacking energy: -174.138 Base-Backbone interact. energy: -2.192 local terms energy: -211.707206 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -50.827 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: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -561.134492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.134492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.134492 (E_RNA) where: Base-Base interactions energy: -382.399 where: short stacking energy: -151.684 Base-Backbone interact. energy: -1.995 local terms energy: -176.739840 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -34.543 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: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -409.652833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.652833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.652833 (E_RNA) where: Base-Base interactions energy: -240.734 where: short stacking energy: -138.900 Base-Backbone interact. energy: 1.287 local terms energy: -170.205835 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -342.786480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.786480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.786480 (E_RNA) where: Base-Base interactions energy: -185.115 where: short stacking energy: -99.413 Base-Backbone interact. energy: 1.191 local terms energy: -158.862013 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -15.663 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: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -267.187419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.187419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.187419 (E_RNA) where: Base-Base interactions energy: -137.199 where: short stacking energy: -66.711 Base-Backbone interact. energy: -1.956 local terms energy: -128.032246 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -0.031 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: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -194.891968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.891968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.891968 (E_RNA) where: Base-Base interactions energy: -65.462 where: short stacking energy: -54.116 Base-Backbone interact. energy: -1.405 local terms energy: -128.025149 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: 5.423 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: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -762.717756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.717756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.717756 (E_RNA) where: Base-Base interactions energy: -510.365 where: short stacking energy: -226.914 Base-Backbone interact. energy: -0.571 local terms energy: -251.781727 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -52.184 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -70.465 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: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -734.800993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.800993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.800993 (E_RNA) where: Base-Base interactions energy: -489.881 where: short stacking energy: -215.137 Base-Backbone interact. energy: -1.538 local terms energy: -243.382828 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -62.492 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: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -702.461345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.461345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.461345 (E_RNA) where: Base-Base interactions energy: -472.618 where: short stacking energy: -214.376 Base-Backbone interact. energy: -1.062 local terms energy: -228.780605 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -62.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -638.385767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.385767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.385767 (E_RNA) where: Base-Base interactions energy: -439.812 where: short stacking energy: -189.127 Base-Backbone interact. energy: -1.499 local terms energy: -197.074374 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -637.575493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.575493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.575493 (E_RNA) where: Base-Base interactions energy: -434.955 where: short stacking energy: -202.598 Base-Backbone interact. energy: -1.248 local terms energy: -201.372580 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -56.080 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: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -563.455342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.455342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.455342 (E_RNA) where: Base-Base interactions energy: -384.187 where: short stacking energy: -175.876 Base-Backbone interact. energy: -1.969 local terms energy: -177.299280 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -39.257 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: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -380.489312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.489312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.489312 (E_RNA) where: Base-Base interactions energy: -204.995 where: short stacking energy: -122.155 Base-Backbone interact. energy: 1.705 local terms energy: -177.198765 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -28.940 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: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -362.118990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.118990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.118990 (E_RNA) where: Base-Base interactions energy: -198.340 where: short stacking energy: -117.752 Base-Backbone interact. energy: -0.394 local terms energy: -163.385273 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -21.379 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: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -214.611602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.611602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.611602 (E_RNA) where: Base-Base interactions energy: -94.668 where: short stacking energy: -72.394 Base-Backbone interact. energy: -0.308 local terms energy: -119.635964 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: 0.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -188.816526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.816526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.816526 (E_RNA) where: Base-Base interactions energy: -71.830 where: short stacking energy: -69.574 Base-Backbone interact. energy: -1.389 local terms energy: -115.597813 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -1.486 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: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -756.134525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.134525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.134525 (E_RNA) where: Base-Base interactions energy: -515.208 where: short stacking energy: -232.096 Base-Backbone interact. energy: -0.124 local terms energy: -240.802729 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -67.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -749.987191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.987191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.987191 (E_RNA) where: Base-Base interactions energy: -519.816 where: short stacking energy: -212.804 Base-Backbone interact. energy: -1.301 local terms energy: -228.870428 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -28.560 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: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -707.955165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.955165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.955165 (E_RNA) where: Base-Base interactions energy: -486.952 where: short stacking energy: -215.180 Base-Backbone interact. energy: -0.264 local terms energy: -220.738531 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -60.515 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: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -627.140511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.140511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.140511 (E_RNA) where: Base-Base interactions energy: -400.141 where: short stacking energy: -164.452 Base-Backbone interact. energy: -1.889 local terms energy: -225.110731 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -42.118 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: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -634.751497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.751497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.751497 (E_RNA) where: Base-Base interactions energy: -425.978 where: short stacking energy: -185.579 Base-Backbone interact. energy: -1.136 local terms energy: -207.637566 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -50.095 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: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -522.820293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.820293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.820293 (E_RNA) where: Base-Base interactions energy: -329.832 where: short stacking energy: -144.837 Base-Backbone interact. energy: -1.091 local terms energy: -191.897348 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -33.968 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: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -415.756532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.756532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.756532 (E_RNA) where: Base-Base interactions energy: -249.395 where: short stacking energy: -130.909 Base-Backbone interact. energy: 0.922 local terms energy: -167.283301 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -31.379 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: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -354.515325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.515325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.515325 (E_RNA) where: Base-Base interactions energy: -201.030 where: short stacking energy: -89.726 Base-Backbone interact. energy: -2.347 local terms energy: -151.137944 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -17.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -246.016030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.016030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.016030 (E_RNA) where: Base-Base interactions energy: -111.117 where: short stacking energy: -75.697 Base-Backbone interact. energy: 2.619 local terms energy: -137.518166 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: 4.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -210.562913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.562913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.562913 (E_RNA) where: Base-Base interactions energy: -79.015 where: short stacking energy: -63.358 Base-Backbone interact. energy: -0.976 local terms energy: -130.571329 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -14.661 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: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -761.366949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.366949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.366949 (E_RNA) where: Base-Base interactions energy: -511.723 where: short stacking energy: -234.860 Base-Backbone interact. energy: -0.971 local terms energy: -248.672451 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -49.357 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -65.788 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: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -773.796571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.796571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.796571 (E_RNA) where: Base-Base interactions energy: -540.060 where: short stacking energy: -225.996 Base-Backbone interact. energy: -0.427 local terms energy: -233.309609 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -25.332 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: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -709.973440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.973440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.973440 (E_RNA) where: Base-Base interactions energy: -472.570 where: short stacking energy: -220.311 Base-Backbone interact. energy: -0.916 local terms energy: -236.487879 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -53.359 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -63.839 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: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -663.324370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.324370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.324370 (E_RNA) where: Base-Base interactions energy: -430.191 where: short stacking energy: -190.722 Base-Backbone interact. energy: -2.283 local terms energy: -230.850747 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -53.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -600.696644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.696644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.696644 (E_RNA) where: Base-Base interactions energy: -401.577 where: short stacking energy: -174.677 Base-Backbone interact. energy: -1.117 local terms energy: -198.001992 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -49.778 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: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -553.195441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.195441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.195441 (E_RNA) where: Base-Base interactions energy: -355.640 where: short stacking energy: -161.265 Base-Backbone interact. energy: -0.734 local terms energy: -196.822237 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -40.562 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: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -401.506440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.506440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.506440 (E_RNA) where: Base-Base interactions energy: -235.350 where: short stacking energy: -126.820 Base-Backbone interact. energy: -2.005 local terms energy: -164.151710 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -360.338128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.338128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.338128 (E_RNA) where: Base-Base interactions energy: -205.439 where: short stacking energy: -113.113 Base-Backbone interact. energy: -1.705 local terms energy: -153.194148 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -13.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -213.296571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.296571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.296571 (E_RNA) where: Base-Base interactions energy: -73.652 where: short stacking energy: -64.148 Base-Backbone interact. energy: 0.406 local terms energy: -140.050501 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: 2.315 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: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -279.725620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.725620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.725620 (E_RNA) where: Base-Base interactions energy: -134.028 where: short stacking energy: -90.147 Base-Backbone interact. energy: -2.169 local terms energy: -143.528804 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -16.092 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: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -770.461448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.461448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.461448 (E_RNA) where: Base-Base interactions energy: -521.498 where: short stacking energy: -241.870 Base-Backbone interact. energy: -0.747 local terms energy: -248.216526 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -69.418 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: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -756.968259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.968259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.968259 (E_RNA) where: Base-Base interactions energy: -516.853 where: short stacking energy: -217.259 Base-Backbone interact. energy: 0.590 local terms energy: -240.704598 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -52.497 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -67.229 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: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -679.240342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.240342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.240342 (E_RNA) where: Base-Base interactions energy: -453.705 where: short stacking energy: -207.133 Base-Backbone interact. energy: -1.244 local terms energy: -224.290664 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -64.276 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: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -657.300036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.300036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.300036 (E_RNA) where: Base-Base interactions energy: -456.396 where: short stacking energy: -205.876 Base-Backbone interact. energy: 0.901 local terms energy: -201.805039 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -58.777 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: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -633.213222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.213222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.213222 (E_RNA) where: Base-Base interactions energy: -420.552 where: short stacking energy: -197.172 Base-Backbone interact. energy: -3.170 local terms energy: -209.490740 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -49.807 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -54.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -556.377683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.377683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.377683 (E_RNA) where: Base-Base interactions energy: -363.157 where: short stacking energy: -169.846 Base-Backbone interact. energy: -2.056 local terms energy: -191.164370 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -44.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -390.300392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.300392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.300392 (E_RNA) where: Base-Base interactions energy: -227.421 where: short stacking energy: -124.958 Base-Backbone interact. energy: -1.072 local terms energy: -161.807095 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -25.854 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: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -344.702583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.702583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.702583 (E_RNA) where: Base-Base interactions energy: -190.471 where: short stacking energy: -108.028 Base-Backbone interact. energy: 0.865 local terms energy: -155.096652 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -20.212 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: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -212.253303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.253303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.253303 (E_RNA) where: Base-Base interactions energy: -89.459 where: short stacking energy: -56.605 Base-Backbone interact. energy: 1.559 local terms energy: -124.352984 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: 5.753 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: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -267.402793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.402793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.402793 (E_RNA) where: Base-Base interactions energy: -140.635 where: short stacking energy: -79.791 Base-Backbone interact. energy: 1.783 local terms energy: -128.551505 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: 0.842 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: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -761.489839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.489839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.489839 (E_RNA) where: Base-Base interactions energy: -508.541 where: short stacking energy: -221.517 Base-Backbone interact. energy: 0.174 local terms energy: -253.123161 where: bonds (distance) C4'-P energy: -49.650 bonds (distance) P-C4' energy: -51.347 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -64.804 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: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -743.726429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.726429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.726429 (E_RNA) where: Base-Base interactions energy: -505.104 where: short stacking energy: -209.616 Base-Backbone interact. energy: -0.768 local terms energy: -237.854818 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -70.402 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: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -669.568996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.568996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.568996 (E_RNA) where: Base-Base interactions energy: -448.342 where: short stacking energy: -197.805 Base-Backbone interact. energy: -0.186 local terms energy: -221.041465 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -58.928 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: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -641.888609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.888609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.888609 (E_RNA) where: Base-Base interactions energy: -423.594 where: short stacking energy: -195.767 Base-Backbone interact. energy: -2.103 local terms energy: -216.191494 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -60.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -648.540208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.540208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.540208 (E_RNA) where: Base-Base interactions energy: -439.872 where: short stacking energy: -195.970 Base-Backbone interact. energy: 2.289 local terms energy: -210.957481 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -59.137 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: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -554.419419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.419419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.419419 (E_RNA) where: Base-Base interactions energy: -358.749 where: short stacking energy: -160.416 Base-Backbone interact. energy: -1.890 local terms energy: -193.780281 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -39.752 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: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -404.186133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.186133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.186133 (E_RNA) where: Base-Base interactions energy: -244.404 where: short stacking energy: -127.703 Base-Backbone interact. energy: 1.308 local terms energy: -161.089912 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -26.940 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: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -387.058533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.058533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.058533 (E_RNA) where: Base-Base interactions energy: -224.743 where: short stacking energy: -114.952 Base-Backbone interact. energy: 0.366 local terms energy: -162.681588 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -17.901 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: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -289.089220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.089220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.089220 (E_RNA) where: Base-Base interactions energy: -164.323 where: short stacking energy: -92.032 Base-Backbone interact. energy: -1.369 local terms energy: -123.396921 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -3.957 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: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -201.256674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.256674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.256674 (E_RNA) where: Base-Base interactions energy: -75.445 where: short stacking energy: -66.162 Base-Backbone interact. energy: -0.375 local terms energy: -125.437076 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: 6.364 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: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -758.874824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.874824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.874824 (E_RNA) where: Base-Base interactions energy: -525.434 where: short stacking energy: -218.125 Base-Backbone interact. energy: -1.215 local terms energy: -232.225824 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -65.814 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: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -719.963013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.963013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.963013 (E_RNA) where: Base-Base interactions energy: -497.222 where: short stacking energy: -218.735 Base-Backbone interact. energy: -1.215 local terms energy: -221.525846 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -64.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -678.392297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.392297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.392297 (E_RNA) where: Base-Base interactions energy: -458.619 where: short stacking energy: -216.092 Base-Backbone interact. energy: -0.398 local terms energy: -219.375060 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -58.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -653.797499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.797499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.797499 (E_RNA) where: Base-Base interactions energy: -423.670 where: short stacking energy: -211.408 Base-Backbone interact. energy: -1.905 local terms energy: -228.222265 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -63.436 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: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -629.356093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.356093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.356093 (E_RNA) where: Base-Base interactions energy: -420.686 where: short stacking energy: -181.875 Base-Backbone interact. energy: -0.479 local terms energy: -208.191396 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -53.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -519.047158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.047158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.047158 (E_RNA) where: Base-Base interactions energy: -330.899 where: short stacking energy: -154.236 Base-Backbone interact. energy: -0.488 local terms energy: -187.660204 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -410.343545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.343545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.343545 (E_RNA) where: Base-Base interactions energy: -248.388 where: short stacking energy: -106.907 Base-Backbone interact. energy: -2.153 local terms energy: -159.801633 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -14.559 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: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -377.200297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.200297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.200297 (E_RNA) where: Base-Base interactions energy: -229.818 where: short stacking energy: -107.953 Base-Backbone interact. energy: -1.817 local terms energy: -145.565506 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -11.387 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: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -226.243347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.243347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.243347 (E_RNA) where: Base-Base interactions energy: -94.159 where: short stacking energy: -93.963 Base-Backbone interact. energy: 0.843 local terms energy: -132.928098 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -3.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -216.121128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.121128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.121128 (E_RNA) where: Base-Base interactions energy: -88.855 where: short stacking energy: -75.012 Base-Backbone interact. energy: 2.648 local terms energy: -129.913855 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: 6.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -747.682781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.682781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.682781 (E_RNA) where: Base-Base interactions energy: -514.758 where: short stacking energy: -214.508 Base-Backbone interact. energy: -1.234 local terms energy: -231.690793 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -39.121 tors. eta vs tors. theta energy: -62.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -738.895128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.895128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.895128 (E_RNA) where: Base-Base interactions energy: -507.889 where: short stacking energy: -225.359 Base-Backbone interact. energy: 0.218 local terms energy: -231.223554 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -73.817 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: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -672.212571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.212571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.212571 (E_RNA) where: Base-Base interactions energy: -445.671 where: short stacking energy: -209.000 Base-Backbone interact. energy: -0.497 local terms energy: -226.044301 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -54.609 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -55.593 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: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -634.769876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.769876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.769876 (E_RNA) where: Base-Base interactions energy: -418.130 where: short stacking energy: -196.446 Base-Backbone interact. energy: -1.342 local terms energy: -215.297922 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -54.032 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: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -632.309008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.309008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.309008 (E_RNA) where: Base-Base interactions energy: -442.759 where: short stacking energy: -204.340 Base-Backbone interact. energy: 0.049 local terms energy: -189.599331 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -39.464 tors. eta vs tors. theta energy: -54.001 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: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -525.870746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.870746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.870746 (E_RNA) where: Base-Base interactions energy: -344.057 where: short stacking energy: -160.658 Base-Backbone interact. energy: -1.889 local terms energy: -179.924550 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -39.111 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: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -450.194388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.194388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.194388 (E_RNA) where: Base-Base interactions energy: -277.732 where: short stacking energy: -127.548 Base-Backbone interact. energy: 1.961 local terms energy: -174.423109 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -21.546 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: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -303.303710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.303710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.303710 (E_RNA) where: Base-Base interactions energy: -171.092 where: short stacking energy: -107.740 Base-Backbone interact. energy: -0.396 local terms energy: -131.815851 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -11.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -226.277270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.277270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.277270 (E_RNA) where: Base-Base interactions energy: -108.560 where: short stacking energy: -67.167 Base-Backbone interact. energy: -0.298 local terms energy: -117.419080 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: 7.921 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: 84 Temperature: 1.350000 Total energy: -186.184797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.184797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.184797 (E_RNA) where: Base-Base interactions energy: -63.167 where: short stacking energy: -56.493 Base-Backbone interact. energy: -1.000 local terms energy: -122.017544 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: 6.911 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: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -745.452802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.452802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.452802 (E_RNA) where: Base-Base interactions energy: -497.775 where: short stacking energy: -230.738 Base-Backbone interact. energy: -1.497 local terms energy: -246.180539 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -66.590 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: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -750.677681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.677681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.677681 (E_RNA) where: Base-Base interactions energy: -506.179 where: short stacking energy: -233.686 Base-Backbone interact. energy: -0.641 local terms energy: -243.858354 where: bonds (distance) C4'-P energy: -51.291 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -68.046 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: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -687.386350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.386350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.386350 (E_RNA) where: Base-Base interactions energy: -446.181 where: short stacking energy: -206.478 Base-Backbone interact. energy: -1.538 local terms energy: -239.666539 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -48.027 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -65.084 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: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -643.917484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.917484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.917484 (E_RNA) where: Base-Base interactions energy: -424.561 where: short stacking energy: -186.983 Base-Backbone interact. energy: -2.410 local terms energy: -216.945981 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -604.737997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.737997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.737997 (E_RNA) where: Base-Base interactions energy: -405.792 where: short stacking energy: -183.744 Base-Backbone interact. energy: 2.309 local terms energy: -201.255041 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -52.671 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: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -532.030664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.030664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.030664 (E_RNA) where: Base-Base interactions energy: -347.610 where: short stacking energy: -153.555 Base-Backbone interact. energy: -2.366 local terms energy: -182.055368 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -33.048 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: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -425.904737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.904737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.904737 (E_RNA) where: Base-Base interactions energy: -258.230 where: short stacking energy: -126.236 Base-Backbone interact. energy: -1.549 local terms energy: -166.125913 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -19.216 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: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -303.054208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.054208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.054208 (E_RNA) where: Base-Base interactions energy: -151.270 where: short stacking energy: -86.471 Base-Backbone interact. energy: -1.526 local terms energy: -150.257328 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -17.063 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: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -231.791828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.791828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.791828 (E_RNA) where: Base-Base interactions energy: -85.139 where: short stacking energy: -68.100 Base-Backbone interact. energy: -1.990 local terms energy: -144.662350 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -23.544 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: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -201.376610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.376610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.376610 (E_RNA) where: Base-Base interactions energy: -89.482 where: short stacking energy: -56.464 Base-Backbone interact. energy: -0.519 local terms energy: -111.374982 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: 12.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -763.197779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.197779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.197779 (E_RNA) where: Base-Base interactions energy: -505.444 where: short stacking energy: -218.374 Base-Backbone interact. energy: -0.327 local terms energy: -257.426498 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -68.030 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: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -740.666705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.666705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.666705 (E_RNA) where: Base-Base interactions energy: -495.362 where: short stacking energy: -223.139 Base-Backbone interact. energy: -3.977 local terms energy: -241.327077 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -69.018 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: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -689.348719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.348719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.348719 (E_RNA) where: Base-Base interactions energy: -455.495 where: short stacking energy: -215.479 Base-Backbone interact. energy: -0.111 local terms energy: -233.742222 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -65.319 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: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -672.172311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.172311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.172311 (E_RNA) where: Base-Base interactions energy: -443.548 where: short stacking energy: -199.677 Base-Backbone interact. energy: -1.912 local terms energy: -226.712265 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -30.943 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: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -628.081116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.081116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.081116 (E_RNA) where: Base-Base interactions energy: -415.757 where: short stacking energy: -191.992 Base-Backbone interact. energy: -2.331 local terms energy: -209.993556 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -53.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -522.404998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.404998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.404998 (E_RNA) where: Base-Base interactions energy: -352.242 where: short stacking energy: -160.356 Base-Backbone interact. energy: 0.448 local terms energy: -170.610767 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -39.640 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: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -456.968401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.968401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.968401 (E_RNA) where: Base-Base interactions energy: -268.899 where: short stacking energy: -128.370 Base-Backbone interact. energy: -1.242 local terms energy: -186.827585 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -29.256 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: 86 Temperature: 1.250000 Total energy: -296.340311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.340311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.340311 (E_RNA) where: Base-Base interactions energy: -163.750 where: short stacking energy: -76.015 Base-Backbone interact. energy: -1.478 local terms energy: -131.111861 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -0.422 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: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -260.770996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.770996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.770996 (E_RNA) where: Base-Base interactions energy: -105.619 where: short stacking energy: -64.769 Base-Backbone interact. energy: -0.404 local terms energy: -154.747763 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -6.934 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: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -206.527142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.527142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.527142 (E_RNA) where: Base-Base interactions energy: -78.680 where: short stacking energy: -63.944 Base-Backbone interact. energy: -0.010 local terms energy: -127.838007 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -6.474 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: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -752.669259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.669259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.669259 (E_RNA) where: Base-Base interactions energy: -509.435 where: short stacking energy: -226.244 Base-Backbone interact. energy: -1.529 local terms energy: -241.705368 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -63.453 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: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -738.388696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.388696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.388696 (E_RNA) where: Base-Base interactions energy: -490.791 where: short stacking energy: -227.251 Base-Backbone interact. energy: -0.710 local terms energy: -246.887513 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -75.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -694.404402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.404402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.404402 (E_RNA) where: Base-Base interactions energy: -452.374 where: short stacking energy: -211.504 Base-Backbone interact. energy: -0.091 local terms energy: -241.940312 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -50.404 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -63.573 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: 87 Temperature: 1.050000 Total energy: -627.158892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.158892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.158892 (E_RNA) where: Base-Base interactions energy: -402.271 where: short stacking energy: -197.713 Base-Backbone interact. energy: -1.671 local terms energy: -223.217596 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -58.208 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: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -594.747931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.747931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.747931 (E_RNA) where: Base-Base interactions energy: -380.832 where: short stacking energy: -171.193 Base-Backbone interact. energy: -1.123 local terms energy: -212.792162 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -46.619 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: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -504.659115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.659115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.659115 (E_RNA) where: Base-Base interactions energy: -329.280 where: short stacking energy: -148.304 Base-Backbone interact. energy: 0.509 local terms energy: -175.887926 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -29.643 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: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -460.302077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.302077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.302077 (E_RNA) where: Base-Base interactions energy: -273.103 where: short stacking energy: -122.933 Base-Backbone interact. energy: -1.734 local terms energy: -185.465063 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -38.541 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: 87 Temperature: 1.250000 Total energy: -376.314506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.314506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.314506 (E_RNA) where: Base-Base interactions energy: -227.418 where: short stacking energy: -112.972 Base-Backbone interact. energy: -1.303 local terms energy: -147.593325 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -17.376 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: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -289.956525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.956525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.956525 (E_RNA) where: Base-Base interactions energy: -152.598 where: short stacking energy: -95.270 Base-Backbone interact. energy: -1.347 local terms energy: -136.011536 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -5.879 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: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -201.680816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.680816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.680816 (E_RNA) where: Base-Base interactions energy: -88.439 where: short stacking energy: -59.630 Base-Backbone interact. energy: -0.295 local terms energy: -112.947534 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: 13.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -747.972671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.972671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.972671 (E_RNA) where: Base-Base interactions energy: -516.065 where: short stacking energy: -212.975 Base-Backbone interact. energy: -0.074 local terms energy: -231.832987 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -57.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -764.317242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.317242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.317242 (E_RNA) where: Base-Base interactions energy: -506.318 where: short stacking energy: -241.465 Base-Backbone interact. energy: -0.469 local terms energy: -257.530515 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -52.362 flat angles C4'-P-C4' energy: -53.919 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -78.100 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: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -676.427535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.427535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.427535 (E_RNA) where: Base-Base interactions energy: -452.250 where: short stacking energy: -205.553 Base-Backbone interact. energy: -1.539 local terms energy: -222.638776 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -63.580 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: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -638.224805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.224805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.224805 (E_RNA) where: Base-Base interactions energy: -422.448 where: short stacking energy: -204.260 Base-Backbone interact. energy: -0.782 local terms energy: -214.995150 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -56.022 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: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -610.962098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.962098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.962098 (E_RNA) where: Base-Base interactions energy: -417.592 where: short stacking energy: -182.402 Base-Backbone interact. energy: -0.880 local terms energy: -192.490524 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -54.500 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: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -491.764947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.764947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.764947 (E_RNA) where: Base-Base interactions energy: -320.736 where: short stacking energy: -148.660 Base-Backbone interact. energy: 1.550 local terms energy: -172.579101 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -24.747 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: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -455.402338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.402338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.402338 (E_RNA) where: Base-Base interactions energy: -281.592 where: short stacking energy: -139.887 Base-Backbone interact. energy: 0.494 local terms energy: -174.305123 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -25.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -357.909865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.909865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.909865 (E_RNA) where: Base-Base interactions energy: -210.329 where: short stacking energy: -93.311 Base-Backbone interact. energy: -1.895 local terms energy: -145.685171 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -5.310 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: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -297.848427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.848427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.848427 (E_RNA) where: Base-Base interactions energy: -143.279 where: short stacking energy: -99.729 Base-Backbone interact. energy: -1.571 local terms energy: -152.998618 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -10.822 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: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -213.719748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.719748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.719748 (E_RNA) where: Base-Base interactions energy: -89.076 where: short stacking energy: -71.396 Base-Backbone interact. energy: -0.053 local terms energy: -124.590950 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -1.669 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: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -764.045861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.045861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.045861 (E_RNA) where: Base-Base interactions energy: -518.217 where: short stacking energy: -233.479 Base-Backbone interact. energy: -0.579 local terms energy: -245.250748 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -69.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -749.956910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.956910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.956910 (E_RNA) where: Base-Base interactions energy: -517.736 where: short stacking energy: -228.234 Base-Backbone interact. energy: -0.616 local terms energy: -231.605175 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -70.344 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: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -688.836404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.836404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.836404 (E_RNA) where: Base-Base interactions energy: -461.995 where: short stacking energy: -199.341 Base-Backbone interact. energy: -1.195 local terms energy: -225.646187 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -63.001 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: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -633.236073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.236073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.236073 (E_RNA) where: Base-Base interactions energy: -436.424 where: short stacking energy: -173.248 Base-Backbone interact. energy: -0.985 local terms energy: -195.827880 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -37.461 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: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -633.926390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.926390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.926390 (E_RNA) where: Base-Base interactions energy: -438.401 where: short stacking energy: -188.327 Base-Backbone interact. energy: -0.758 local terms energy: -194.768117 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -19.289 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: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -523.182558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.182558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.182558 (E_RNA) where: Base-Base interactions energy: -333.357 where: short stacking energy: -152.495 Base-Backbone interact. energy: -0.571 local terms energy: -189.254175 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -33.115 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: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -464.274682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.274682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.274682 (E_RNA) where: Base-Base interactions energy: -287.620 where: short stacking energy: -127.133 Base-Backbone interact. energy: -1.606 local terms energy: -175.048482 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -27.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -306.874798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.874798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.874798 (E_RNA) where: Base-Base interactions energy: -174.243 where: short stacking energy: -83.992 Base-Backbone interact. energy: 1.586 local terms energy: -134.217893 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -25.055 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: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -363.961129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.961129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.961129 (E_RNA) where: Base-Base interactions energy: -226.927 where: short stacking energy: -122.730 Base-Backbone interact. energy: 3.599 local terms energy: -140.633750 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -16.803 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: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -205.897619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.897619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.897619 (E_RNA) where: Base-Base interactions energy: -82.065 where: short stacking energy: -65.577 Base-Backbone interact. energy: -0.806 local terms energy: -123.026668 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: 3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -760.429420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.429420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.429420 (E_RNA) where: Base-Base interactions energy: -506.672 where: short stacking energy: -232.974 Base-Backbone interact. energy: -0.720 local terms energy: -253.037688 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -74.143 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: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -743.890995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.890995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.890995 (E_RNA) where: Base-Base interactions energy: -517.493 where: short stacking energy: -229.143 Base-Backbone interact. energy: -1.252 local terms energy: -225.145760 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -62.064 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: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -708.296479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.296479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.296479 (E_RNA) where: Base-Base interactions energy: -476.712 where: short stacking energy: -210.495 Base-Backbone interact. energy: -1.335 local terms energy: -230.249240 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -33.246 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: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -648.736739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.736739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.736739 (E_RNA) where: Base-Base interactions energy: -448.581 where: short stacking energy: -204.963 Base-Backbone interact. energy: 1.361 local terms energy: -201.516535 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -51.323 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: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -599.853428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.853428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.853428 (E_RNA) where: Base-Base interactions energy: -403.247 where: short stacking energy: -183.747 Base-Backbone interact. energy: -0.264 local terms energy: -196.342727 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -43.330 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: 90 Temperature: 1.150000 Total energy: -532.866066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.866066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.866066 (E_RNA) where: Base-Base interactions energy: -347.723 where: short stacking energy: -152.134 Base-Backbone interact. energy: -1.060 local terms energy: -184.083373 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -393.193656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.193656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.193656 (E_RNA) where: Base-Base interactions energy: -233.394 where: short stacking energy: -124.296 Base-Backbone interact. energy: 0.153 local terms energy: -159.951981 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -21.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -346.399862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.399862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.399862 (E_RNA) where: Base-Base interactions energy: -196.388 where: short stacking energy: -94.216 Base-Backbone interact. energy: -0.319 local terms energy: -149.693225 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -9.532 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: 90 Temperature: 1.300000 Total energy: -302.471251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.471251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.471251 (E_RNA) where: Base-Base interactions energy: -154.386 where: short stacking energy: -83.126 Base-Backbone interact. energy: -1.253 local terms energy: -146.831837 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -2.369 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: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -197.376875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.376875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.376875 (E_RNA) where: Base-Base interactions energy: -83.629 where: short stacking energy: -45.636 Base-Backbone interact. energy: -0.946 local terms energy: -112.801697 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: 10.024 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: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -748.755246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.755246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.755246 (E_RNA) where: Base-Base interactions energy: -485.247 where: short stacking energy: -225.277 Base-Backbone interact. energy: -1.565 local terms energy: -261.944098 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -40.578 tors. eta vs tors. theta energy: -72.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -735.519257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.519257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.519257 (E_RNA) where: Base-Base interactions energy: -493.771 where: short stacking energy: -221.667 Base-Backbone interact. energy: -0.847 local terms energy: -240.900888 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -68.627 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: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -696.789870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.789870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.789870 (E_RNA) where: Base-Base interactions energy: -465.113 where: short stacking energy: -205.353 Base-Backbone interact. energy: 0.074 local terms energy: -231.750113 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -61.121 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: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -660.382631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.382631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.382631 (E_RNA) where: Base-Base interactions energy: -437.381 where: short stacking energy: -206.247 Base-Backbone interact. energy: -0.573 local terms energy: -222.428632 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -58.731 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: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -598.616946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.616946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.616946 (E_RNA) where: Base-Base interactions energy: -398.443 where: short stacking energy: -179.205 Base-Backbone interact. energy: -0.362 local terms energy: -199.812036 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -49.886 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: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -527.800094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.800094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.800094 (E_RNA) where: Base-Base interactions energy: -335.484 where: short stacking energy: -138.826 Base-Backbone interact. energy: -0.769 local terms energy: -191.546790 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -48.426 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -25.096 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: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -375.615907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.615907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.615907 (E_RNA) where: Base-Base interactions energy: -222.633 where: short stacking energy: -113.605 Base-Backbone interact. energy: -0.695 local terms energy: -152.288268 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -36.862 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -15.990 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: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -331.619982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.619982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.619982 (E_RNA) where: Base-Base interactions energy: -188.001 where: short stacking energy: -100.460 Base-Backbone interact. energy: -2.705 local terms energy: -140.913589 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -16.230 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: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -319.363437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.363437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.363437 (E_RNA) where: Base-Base interactions energy: -189.271 where: short stacking energy: -88.824 Base-Backbone interact. energy: 4.974 local terms energy: -135.066111 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -7.494 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: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -205.166562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.166562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.166562 (E_RNA) where: Base-Base interactions energy: -71.318 where: short stacking energy: -49.570 Base-Backbone interact. energy: 0.545 local terms energy: -134.393204 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: 1.668 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: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -752.058939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.058939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.058939 (E_RNA) where: Base-Base interactions energy: -500.383 where: short stacking energy: -217.152 Base-Backbone interact. energy: -1.782 local terms energy: -249.894636 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -65.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -740.594165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.594165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.594165 (E_RNA) where: Base-Base interactions energy: -498.664 where: short stacking energy: -219.505 Base-Backbone interact. energy: -0.017 local terms energy: -241.913083 where: bonds (distance) C4'-P energy: -49.998 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -64.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -724.552113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.552113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.552113 (E_RNA) where: Base-Base interactions energy: -475.900 where: short stacking energy: -214.603 Base-Backbone interact. energy: -0.857 local terms energy: -247.794774 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -54.653 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -65.399 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: 92 Temperature: 1.050000 Total energy: -644.467424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.467424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.467424 (E_RNA) where: Base-Base interactions energy: -444.761 where: short stacking energy: -206.488 Base-Backbone interact. energy: -2.146 local terms energy: -197.560250 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -56.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -564.837433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.837433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.837433 (E_RNA) where: Base-Base interactions energy: -374.247 where: short stacking energy: -160.876 Base-Backbone interact. energy: 1.769 local terms energy: -192.359628 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -531.132605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.132605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.132605 (E_RNA) where: Base-Base interactions energy: -356.080 where: short stacking energy: -171.467 Base-Backbone interact. energy: -0.578 local terms energy: -174.474091 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -20.562 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: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -354.965120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.965120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.965120 (E_RNA) where: Base-Base interactions energy: -201.165 where: short stacking energy: -109.568 Base-Backbone interact. energy: -1.004 local terms energy: -152.795794 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -12.987 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: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -274.983906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.983906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.983906 (E_RNA) where: Base-Base interactions energy: -123.868 where: short stacking energy: -74.428 Base-Backbone interact. energy: -0.487 local terms energy: -150.629154 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -7.411 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: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -259.501437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.501437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.501437 (E_RNA) where: Base-Base interactions energy: -118.867 where: short stacking energy: -80.328 Base-Backbone interact. energy: 0.958 local terms energy: -141.592524 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -2.707 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: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -201.232591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.232591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.232591 (E_RNA) where: Base-Base interactions energy: -85.860 where: short stacking energy: -58.154 Base-Backbone interact. energy: 0.883 local terms energy: -116.255774 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: 9.222 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: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -746.800055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.800055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.800055 (E_RNA) where: Base-Base interactions energy: -495.882 where: short stacking energy: -214.426 Base-Backbone interact. energy: -1.151 local terms energy: -249.767257 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -54.179 flat angles P-C4'-P energy: -35.672 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: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -738.837896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.837896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.837896 (E_RNA) where: Base-Base interactions energy: -488.494 where: short stacking energy: -229.144 Base-Backbone interact. energy: -2.362 local terms energy: -247.981865 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -55.109 flat angles P-C4'-P energy: -36.462 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: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -729.591961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.591961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.591961 (E_RNA) where: Base-Base interactions energy: -491.009 where: short stacking energy: -223.881 Base-Backbone interact. energy: -0.964 local terms energy: -237.618935 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -51.429 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -30.228 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: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -617.043327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.043327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.043327 (E_RNA) where: Base-Base interactions energy: -397.619 where: short stacking energy: -175.378 Base-Backbone interact. energy: -2.096 local terms energy: -217.328676 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -28.674 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: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -602.136181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.136181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.136181 (E_RNA) where: Base-Base interactions energy: -397.479 where: short stacking energy: -170.088 Base-Backbone interact. energy: -1.055 local terms energy: -203.602467 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -42.250 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: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -500.808056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.808056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.808056 (E_RNA) where: Base-Base interactions energy: -311.431 where: short stacking energy: -149.933 Base-Backbone interact. energy: 0.124 local terms energy: -189.501190 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -28.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -348.516686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.516686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.516686 (E_RNA) where: Base-Base interactions energy: -184.735 where: short stacking energy: -95.159 Base-Backbone interact. energy: -1.053 local terms energy: -162.728627 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -6.467 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: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -304.182815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.182815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.182815 (E_RNA) where: Base-Base interactions energy: -146.310 where: short stacking energy: -102.276 Base-Backbone interact. energy: -0.533 local terms energy: -157.339317 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -5.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -228.543101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.543101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.543101 (E_RNA) where: Base-Base interactions energy: -103.038 where: short stacking energy: -70.437 Base-Backbone interact. energy: -0.845 local terms energy: -124.659534 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: 3.873 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: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -206.315768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.315768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.315768 (E_RNA) where: Base-Base interactions energy: -71.767 where: short stacking energy: -68.549 Base-Backbone interact. energy: -1.320 local terms energy: -133.228631 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: 1.707 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: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -753.068869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.068869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.068869 (E_RNA) where: Base-Base interactions energy: -510.102 where: short stacking energy: -217.820 Base-Backbone interact. energy: -0.704 local terms energy: -242.263005 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -54.938 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -58.658 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: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -713.059447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.059447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.059447 (E_RNA) where: Base-Base interactions energy: -472.761 where: short stacking energy: -217.508 Base-Backbone interact. energy: -1.534 local terms energy: -238.765328 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -38.611 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: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -718.683157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.683157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.683157 (E_RNA) where: Base-Base interactions energy: -483.726 where: short stacking energy: -222.485 Base-Backbone interact. energy: -0.334 local terms energy: -234.623314 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -69.526 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: 94 Temperature: 1.050000 Total energy: -617.174618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.174618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.174618 (E_RNA) where: Base-Base interactions energy: -412.443 where: short stacking energy: -192.974 Base-Backbone interact. energy: -1.226 local terms energy: -203.506132 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -609.290958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.290958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.290958 (E_RNA) where: Base-Base interactions energy: -402.045 where: short stacking energy: -173.602 Base-Backbone interact. energy: -0.467 local terms energy: -206.779828 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -49.832 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: 94 Temperature: 1.150000 Total energy: -524.500687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.500687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.500687 (E_RNA) where: Base-Base interactions energy: -337.691 where: short stacking energy: -160.472 Base-Backbone interact. energy: -0.379 local terms energy: -186.430171 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -39.654 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: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -362.474438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.474438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.474438 (E_RNA) where: Base-Base interactions energy: -193.257 where: short stacking energy: -101.749 Base-Backbone interact. energy: -2.099 local terms energy: -167.118535 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -15.984 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: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -284.627157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.627157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.627157 (E_RNA) where: Base-Base interactions energy: -137.963 where: short stacking energy: -84.394 Base-Backbone interact. energy: 1.940 local terms energy: -148.603815 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -6.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -238.714287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.714287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.714287 (E_RNA) where: Base-Base interactions energy: -82.035 where: short stacking energy: -72.351 Base-Backbone interact. energy: -0.821 local terms energy: -155.858651 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -0.009 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: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -199.103749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.103749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.103749 (E_RNA) where: Base-Base interactions energy: -84.364 where: short stacking energy: -63.445 Base-Backbone interact. energy: -1.275 local terms energy: -113.464488 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -17.509 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: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -761.121214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.121214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.121214 (E_RNA) where: Base-Base interactions energy: -514.137 where: short stacking energy: -228.640 Base-Backbone interact. energy: -0.500 local terms energy: -246.483557 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -55.076 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -70.221 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: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -719.755559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.755559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.755559 (E_RNA) where: Base-Base interactions energy: -486.340 where: short stacking energy: -241.760 Base-Backbone interact. energy: -0.025 local terms energy: -233.390442 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -65.921 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: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -691.719680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.719680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.719680 (E_RNA) where: Base-Base interactions energy: -469.618 where: short stacking energy: -199.085 Base-Backbone interact. energy: -1.872 local terms energy: -220.229543 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -59.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -582.035701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.035701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.035701 (E_RNA) where: Base-Base interactions energy: -375.007 where: short stacking energy: -174.807 Base-Backbone interact. energy: -1.503 local terms energy: -205.525311 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -612.081128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.081128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.081128 (E_RNA) where: Base-Base interactions energy: -405.207 where: short stacking energy: -177.375 Base-Backbone interact. energy: -0.532 local terms energy: -206.342606 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -45.425 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: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -526.676308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.676308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.676308 (E_RNA) where: Base-Base interactions energy: -336.821 where: short stacking energy: -167.357 Base-Backbone interact. energy: -1.679 local terms energy: -188.176995 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -31.198 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: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -391.786487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.786487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.786487 (E_RNA) where: Base-Base interactions energy: -219.854 where: short stacking energy: -135.172 Base-Backbone interact. energy: -1.566 local terms energy: -170.366479 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -28.326 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: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -305.980924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.980924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.980924 (E_RNA) where: Base-Base interactions energy: -139.826 where: short stacking energy: -87.008 Base-Backbone interact. energy: -0.127 local terms energy: -166.027539 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -8.663 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: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -220.547487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.547487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.547487 (E_RNA) where: Base-Base interactions energy: -80.373 where: short stacking energy: -52.546 Base-Backbone interact. energy: 0.331 local terms energy: -140.505291 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: 5.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -215.075658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.075658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.075658 (E_RNA) where: Base-Base interactions energy: -80.904 where: short stacking energy: -59.853 Base-Backbone interact. energy: -0.151 local terms energy: -134.021080 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -1.703 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: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -769.640600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.640600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.640600 (E_RNA) where: Base-Base interactions energy: -512.524 where: short stacking energy: -221.218 Base-Backbone interact. energy: -1.430 local terms energy: -255.687211 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -40.447 tors. eta vs tors. theta energy: -67.364 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: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -715.079011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.079011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.079011 (E_RNA) where: Base-Base interactions energy: -488.622 where: short stacking energy: -216.294 Base-Backbone interact. energy: -0.278 local terms energy: -226.179867 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -60.483 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: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -689.474129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.474129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.474129 (E_RNA) where: Base-Base interactions energy: -472.609 where: short stacking energy: -216.209 Base-Backbone interact. energy: -0.543 local terms energy: -216.322571 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -29.197 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: 96 Temperature: 1.050000 Total energy: -624.916815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.916815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.916815 (E_RNA) where: Base-Base interactions energy: -432.795 where: short stacking energy: -189.281 Base-Backbone interact. energy: 1.555 local terms energy: -193.677672 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -601.793835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.793835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.793835 (E_RNA) where: Base-Base interactions energy: -383.261 where: short stacking energy: -168.289 Base-Backbone interact. energy: -1.203 local terms energy: -217.329388 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -49.573 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: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -511.314008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.314008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.314008 (E_RNA) where: Base-Base interactions energy: -333.914 where: short stacking energy: -155.909 Base-Backbone interact. energy: 1.174 local terms energy: -178.573152 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -37.298 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: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -328.733804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.733804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.733804 (E_RNA) where: Base-Base interactions energy: -185.708 where: short stacking energy: -108.816 Base-Backbone interact. energy: -0.973 local terms energy: -142.052652 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -12.821 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: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -410.130065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.130065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.130065 (E_RNA) where: Base-Base interactions energy: -250.353 where: short stacking energy: -125.618 Base-Backbone interact. energy: -0.451 local terms energy: -159.326175 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -25.765 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: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -218.664797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.664797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.664797 (E_RNA) where: Base-Base interactions energy: -91.624 where: short stacking energy: -58.817 Base-Backbone interact. energy: -1.054 local terms energy: -125.987164 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -11.075 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: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -210.388717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.388717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.388717 (E_RNA) where: Base-Base interactions energy: -87.194 where: short stacking energy: -59.989 Base-Backbone interact. energy: -1.829 local terms energy: -121.366223 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: 7.951 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: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -756.465037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.465037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.465037 (E_RNA) where: Base-Base interactions energy: -505.582 where: short stacking energy: -212.597 Base-Backbone interact. energy: -0.836 local terms energy: -250.046735 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -72.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -732.152527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.152527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.152527 (E_RNA) where: Base-Base interactions energy: -477.689 where: short stacking energy: -201.144 Base-Backbone interact. energy: -0.155 local terms energy: -254.308652 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -50.423 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -41.525 tors. eta vs tors. theta energy: -69.492 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: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -702.726944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.726944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.726944 (E_RNA) where: Base-Base interactions energy: -470.941 where: short stacking energy: -211.375 Base-Backbone interact. energy: -0.332 local terms energy: -231.454141 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -62.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -643.182561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.182561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.182561 (E_RNA) where: Base-Base interactions energy: -434.386 where: short stacking energy: -191.388 Base-Backbone interact. energy: -0.202 local terms energy: -208.594610 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -48.024 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: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -598.960812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.960812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.960812 (E_RNA) where: Base-Base interactions energy: -392.338 where: short stacking energy: -176.752 Base-Backbone interact. energy: -1.892 local terms energy: -204.731079 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -482.230318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.230318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.230318 (E_RNA) where: Base-Base interactions energy: -304.556 where: short stacking energy: -133.106 Base-Backbone interact. energy: -0.652 local terms energy: -177.021911 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -31.212 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: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -331.548734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.548734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.548734 (E_RNA) where: Base-Base interactions energy: -153.049 where: short stacking energy: -106.667 Base-Backbone interact. energy: -2.860 local terms energy: -175.639707 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -21.419 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: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -420.701321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.701321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.701321 (E_RNA) where: Base-Base interactions energy: -245.530 where: short stacking energy: -114.772 Base-Backbone interact. energy: -0.604 local terms energy: -174.567125 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -23.372 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: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -226.034608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.034608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.034608 (E_RNA) where: Base-Base interactions energy: -87.045 where: short stacking energy: -63.968 Base-Backbone interact. energy: 0.737 local terms energy: -139.726584 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: 2.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -197.103922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.103922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.103922 (E_RNA) where: Base-Base interactions energy: -80.058 where: short stacking energy: -74.588 Base-Backbone interact. energy: 5.587 local terms energy: -122.633668 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -3.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -767.977576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.977576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.977576 (E_RNA) where: Base-Base interactions energy: -521.647 where: short stacking energy: -236.935 Base-Backbone interact. energy: -1.016 local terms energy: -245.314341 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -64.173 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: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -745.352558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.352558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.352558 (E_RNA) where: Base-Base interactions energy: -502.913 where: short stacking energy: -214.567 Base-Backbone interact. energy: -0.625 local terms energy: -241.813868 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -52.578 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -63.514 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: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -701.129765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.129765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.129765 (E_RNA) where: Base-Base interactions energy: -469.273 where: short stacking energy: -229.557 Base-Backbone interact. energy: -0.412 local terms energy: -231.445428 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -64.981 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: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -657.199070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.199070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.199070 (E_RNA) where: Base-Base interactions energy: -441.356 where: short stacking energy: -178.288 Base-Backbone interact. energy: -0.211 local terms energy: -215.632341 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -50.725 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: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -607.347171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.347171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.347171 (E_RNA) where: Base-Base interactions energy: -409.935 where: short stacking energy: -182.952 Base-Backbone interact. energy: -1.536 local terms energy: -195.875855 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -45.872 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: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -480.664089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.664089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.664089 (E_RNA) where: Base-Base interactions energy: -312.748 where: short stacking energy: -149.877 Base-Backbone interact. energy: 0.312 local terms energy: -168.227829 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -18.726 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: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -448.991384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.991384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.991384 (E_RNA) where: Base-Base interactions energy: -277.971 where: short stacking energy: -131.819 Base-Backbone interact. energy: -0.215 local terms energy: -170.805646 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -25.319 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: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -260.536260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.536260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.536260 (E_RNA) where: Base-Base interactions energy: -113.299 where: short stacking energy: -73.160 Base-Backbone interact. energy: 1.820 local terms energy: -149.057897 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -2.135 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: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -225.192462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.192462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.192462 (E_RNA) where: Base-Base interactions energy: -84.334 where: short stacking energy: -83.233 Base-Backbone interact. energy: -1.433 local terms energy: -139.425097 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -5.317 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: 98 Temperature: 1.350000 Total energy: -208.270356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.270356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.270356 (E_RNA) where: Base-Base interactions energy: -91.743 where: short stacking energy: -70.960 Base-Backbone interact. energy: 1.752 local terms energy: -118.279803 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -1.396 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: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -762.858791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.858791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.858791 (E_RNA) where: Base-Base interactions energy: -521.642 where: short stacking energy: -233.865 Base-Backbone interact. energy: -1.165 local terms energy: -240.051271 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -75.066 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: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -731.526980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.526980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.526980 (E_RNA) where: Base-Base interactions energy: -482.716 where: short stacking energy: -202.453 Base-Backbone interact. energy: -0.914 local terms energy: -247.896934 where: bonds (distance) C4'-P energy: -52.281 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -52.580 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -64.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -690.629500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.629500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.629500 (E_RNA) where: Base-Base interactions energy: -464.146 where: short stacking energy: -216.227 Base-Backbone interact. energy: 2.256 local terms energy: -228.739055 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -38.939 tors. eta vs tors. theta energy: -56.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -667.807104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.807104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.807104 (E_RNA) where: Base-Base interactions energy: -448.948 where: short stacking energy: -182.068 Base-Backbone interact. energy: -0.752 local terms energy: -218.106811 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -46.915 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -50.928 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: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -599.801495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.801495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.801495 (E_RNA) where: Base-Base interactions energy: -386.333 where: short stacking energy: -198.249 Base-Backbone interact. energy: -0.176 local terms energy: -213.291895 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -59.916 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: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -529.495592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.495592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.495592 (E_RNA) where: Base-Base interactions energy: -348.313 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.491 local terms energy: -180.692408 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -35.754 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: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -440.264781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.264781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.264781 (E_RNA) where: Base-Base interactions energy: -285.800 where: short stacking energy: -112.173 Base-Backbone interact. energy: 0.617 local terms energy: -155.081815 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -17.394 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: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -259.121975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.121975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.121975 (E_RNA) where: Base-Base interactions energy: -107.236 where: short stacking energy: -83.611 Base-Backbone interact. energy: 1.540 local terms energy: -153.425694 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -15.030 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: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -249.038632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.038632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.038632 (E_RNA) where: Base-Base interactions energy: -95.122 where: short stacking energy: -81.621 Base-Backbone interact. energy: -0.594 local terms energy: -153.322735 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -6.435 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: 99 Temperature: 1.350000 Total energy: -206.489790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.489790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.489790 (E_RNA) where: Base-Base interactions energy: -86.464 where: short stacking energy: -52.568 Base-Backbone interact. energy: 1.026 local terms energy: -121.051932 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: 0.672 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: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -772.422440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.422440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.422440 (E_RNA) where: Base-Base interactions energy: -523.611 where: short stacking energy: -233.564 Base-Backbone interact. energy: -1.059 local terms energy: -247.752730 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -68.110 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: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -719.071497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.071497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.071497 (E_RNA) where: Base-Base interactions energy: -478.084 where: short stacking energy: -215.452 Base-Backbone interact. energy: -1.033 local terms energy: -239.955240 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -62.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -680.329243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.329243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.329243 (E_RNA) where: Base-Base interactions energy: -462.488 where: short stacking energy: -203.511 Base-Backbone interact. energy: -1.514 local terms energy: -216.326664 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -59.285 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: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -658.316834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.316834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.316834 (E_RNA) where: Base-Base interactions energy: -450.059 where: short stacking energy: -202.652 Base-Backbone interact. energy: -1.336 local terms energy: -206.921753 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -59.354 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: 100 Temperature: 1.100000 Total energy: -598.946769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.946769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.946769 (E_RNA) where: Base-Base interactions energy: -396.348 where: short stacking energy: -184.952 Base-Backbone interact. energy: 0.492 local terms energy: -203.090859 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -53.273 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: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -550.290418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.290418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.290418 (E_RNA) where: Base-Base interactions energy: -356.801 where: short stacking energy: -155.287 Base-Backbone interact. energy: -2.429 local terms energy: -191.059936 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -417.581337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.581337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.581337 (E_RNA) where: Base-Base interactions energy: -242.264 where: short stacking energy: -103.733 Base-Backbone interact. energy: -0.631 local terms energy: -174.687051 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -16.984 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: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -242.055976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.055976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.055976 (E_RNA) where: Base-Base interactions energy: -121.848 where: short stacking energy: -114.995 Base-Backbone interact. energy: 0.231 local terms energy: -120.438757 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -9.169 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: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -217.619328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.619328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.619328 (E_RNA) where: Base-Base interactions energy: -76.914 where: short stacking energy: -71.602 Base-Backbone interact. energy: -1.267 local terms energy: -139.438273 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -5.397 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: 100 Temperature: 1.350000 Total energy: -200.386574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.386574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.386574 (E_RNA) where: Base-Base interactions energy: -85.899 where: short stacking energy: -62.404 Base-Backbone interact. energy: 0.535 local terms energy: -115.022209 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: 2.034 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: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -768.499844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.499844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.499844 (E_RNA) where: Base-Base interactions energy: -519.596 where: short stacking energy: -242.988 Base-Backbone interact. energy: -1.567 local terms energy: -247.336440 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -53.726 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -72.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -733.661863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.661863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.661863 (E_RNA) where: Base-Base interactions energy: -499.868 where: short stacking energy: -217.908 Base-Backbone interact. energy: -0.807 local terms energy: -232.986863 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -65.362 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: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -689.480730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.480730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.480730 (E_RNA) where: Base-Base interactions energy: -445.651 where: short stacking energy: -193.874 Base-Backbone interact. energy: -0.748 local terms energy: -243.081511 where: bonds (distance) C4'-P energy: -52.046 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -63.791 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: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -662.283914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.283914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.283914 (E_RNA) where: Base-Base interactions energy: -462.994 where: short stacking energy: -197.850 Base-Backbone interact. energy: -0.398 local terms energy: -198.892358 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -49.153 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: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -610.174096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.174096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.174096 (E_RNA) where: Base-Base interactions energy: -403.916 where: short stacking energy: -169.555 Base-Backbone interact. energy: 1.467 local terms energy: -207.725471 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -41.614 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: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -554.241348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.241348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.241348 (E_RNA) where: Base-Base interactions energy: -371.191 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.571 local terms energy: -182.478928 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -25.986 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: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -526.088294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.088294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.088294 (E_RNA) where: Base-Base interactions energy: -364.378 where: short stacking energy: -169.963 Base-Backbone interact. energy: -0.753 local terms energy: -160.956536 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -29.498 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: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -256.221893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.221893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.221893 (E_RNA) where: Base-Base interactions energy: -98.196 where: short stacking energy: -94.441 Base-Backbone interact. energy: -0.137 local terms energy: -157.889667 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -14.323 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: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -221.886478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.886478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.886478 (E_RNA) where: Base-Base interactions energy: -87.690 where: short stacking energy: -56.539 Base-Backbone interact. energy: -0.443 local terms energy: -133.753204 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: 0.684 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: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -218.633471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.633471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.633471 (E_RNA) where: Base-Base interactions energy: -86.580 where: short stacking energy: -66.791 Base-Backbone interact. energy: -0.601 local terms energy: -131.452715 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -3.378 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: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -774.476121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.476121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.476121 (E_RNA) where: Base-Base interactions energy: -517.142 where: short stacking energy: -241.611 Base-Backbone interact. energy: -0.224 local terms energy: -257.109904 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -79.886 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: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -738.584004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.584004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.584004 (E_RNA) where: Base-Base interactions energy: -494.441 where: short stacking energy: -224.833 Base-Backbone interact. energy: -1.126 local terms energy: -243.016548 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -55.992 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -71.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -695.968649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.968649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.968649 (E_RNA) where: Base-Base interactions energy: -450.768 where: short stacking energy: -212.920 Base-Backbone interact. energy: -0.231 local terms energy: -244.969731 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -65.325 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: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -679.537835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.537835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.537835 (E_RNA) where: Base-Base interactions energy: -463.871 where: short stacking energy: -192.385 Base-Backbone interact. energy: 0.046 local terms energy: -215.712998 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -613.524225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.524225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.524225 (E_RNA) where: Base-Base interactions energy: -425.632 where: short stacking energy: -161.889 Base-Backbone interact. energy: -1.579 local terms energy: -186.313511 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -544.309183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.309183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.309183 (E_RNA) where: Base-Base interactions energy: -354.503 where: short stacking energy: -142.531 Base-Backbone interact. energy: -1.625 local terms energy: -188.181387 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -23.251 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: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -509.568158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.568158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.568158 (E_RNA) where: Base-Base interactions energy: -331.409 where: short stacking energy: -134.055 Base-Backbone interact. energy: -1.094 local terms energy: -177.065495 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -29.272 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: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -228.881708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.881708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.881708 (E_RNA) where: Base-Base interactions energy: -95.706 where: short stacking energy: -67.507 Base-Backbone interact. energy: -0.519 local terms energy: -132.656392 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -2.759 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: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -220.312274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.312274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.312274 (E_RNA) where: Base-Base interactions energy: -95.782 where: short stacking energy: -87.452 Base-Backbone interact. energy: -1.067 local terms energy: -123.462982 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -11.253 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: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -192.834322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.834322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.834322 (E_RNA) where: Base-Base interactions energy: -62.962 where: short stacking energy: -59.510 Base-Backbone interact. energy: 1.905 local terms energy: -131.777309 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: 1.599 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: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -751.208770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.208770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.208770 (E_RNA) where: Base-Base interactions energy: -515.025 where: short stacking energy: -226.535 Base-Backbone interact. energy: 0.951 local terms energy: -237.134998 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -65.886 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: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -747.430097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.430097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.430097 (E_RNA) where: Base-Base interactions energy: -495.879 where: short stacking energy: -228.865 Base-Backbone interact. energy: -0.235 local terms energy: -251.316348 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -52.672 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -70.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -704.929214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.929214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.929214 (E_RNA) where: Base-Base interactions energy: -470.929 where: short stacking energy: -209.716 Base-Backbone interact. energy: 1.463 local terms energy: -235.463140 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -52.428 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -66.324 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: 103 Temperature: 1.050000 Total energy: -678.731818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.731818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.731818 (E_RNA) where: Base-Base interactions energy: -453.334 where: short stacking energy: -199.076 Base-Backbone interact. energy: 0.697 local terms energy: -226.094838 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -55.618 flat angles P-C4'-P energy: -27.316 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: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -590.329760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.329760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.329760 (E_RNA) where: Base-Base interactions energy: -405.066 where: short stacking energy: -170.278 Base-Backbone interact. energy: 3.380 local terms energy: -188.644397 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -544.175556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.175556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.175556 (E_RNA) where: Base-Base interactions energy: -361.751 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.531 local terms energy: -181.893139 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -48.276 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: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -534.625473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.625473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.625473 (E_RNA) where: Base-Base interactions energy: -343.979 where: short stacking energy: -140.438 Base-Backbone interact. energy: -2.923 local terms energy: -187.723036 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -236.331962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.331962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.331962 (E_RNA) where: Base-Base interactions energy: -94.129 where: short stacking energy: -89.395 Base-Backbone interact. energy: 0.963 local terms energy: -143.165751 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -9.325 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: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -218.448230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.448230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.448230 (E_RNA) where: Base-Base interactions energy: -85.944 where: short stacking energy: -73.545 Base-Backbone interact. energy: -1.879 local terms energy: -130.624865 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -2.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -190.415867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.415867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.415867 (E_RNA) where: Base-Base interactions energy: -69.287 where: short stacking energy: -43.738 Base-Backbone interact. energy: -1.080 local terms energy: -120.048439 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -0.066 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: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -752.385998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.385998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.385998 (E_RNA) where: Base-Base interactions energy: -509.928 where: short stacking energy: -230.971 Base-Backbone interact. energy: -0.998 local terms energy: -241.459589 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -52.555 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -70.091 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: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -728.884430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.884430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.884430 (E_RNA) where: Base-Base interactions energy: -503.094 where: short stacking energy: -218.786 Base-Backbone interact. energy: -0.507 local terms energy: -225.284194 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -61.457 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: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -699.566495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.566495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.566495 (E_RNA) where: Base-Base interactions energy: -469.586 where: short stacking energy: -201.067 Base-Backbone interact. energy: -0.518 local terms energy: -229.462611 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -68.976 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: 104 Temperature: 1.050000 Total energy: -677.712710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.712710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.712710 (E_RNA) where: Base-Base interactions energy: -452.395 where: short stacking energy: -199.611 Base-Backbone interact. energy: -1.391 local terms energy: -223.926638 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -61.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -545.991207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.991207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.991207 (E_RNA) where: Base-Base interactions energy: -351.932 where: short stacking energy: -139.461 Base-Backbone interact. energy: -0.195 local terms energy: -193.863256 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -543.940763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.940763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.940763 (E_RNA) where: Base-Base interactions energy: -345.410 where: short stacking energy: -153.968 Base-Backbone interact. energy: -0.662 local terms energy: -197.868949 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -31.271 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: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -543.216679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.216679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.216679 (E_RNA) where: Base-Base interactions energy: -355.793 where: short stacking energy: -161.764 Base-Backbone interact. energy: -1.935 local terms energy: -185.489172 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -36.438 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: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -242.656728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.656728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.656728 (E_RNA) where: Base-Base interactions energy: -102.705 where: short stacking energy: -98.119 Base-Backbone interact. energy: -0.708 local terms energy: -139.243466 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -2.326 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: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -216.346021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.346021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.346021 (E_RNA) where: Base-Base interactions energy: -107.035 where: short stacking energy: -74.576 Base-Backbone interact. energy: -0.588 local terms energy: -108.722202 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -9.285 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: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -196.447293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.447293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.447293 (E_RNA) where: Base-Base interactions energy: -63.086 where: short stacking energy: -59.154 Base-Backbone interact. energy: -0.374 local terms energy: -132.986539 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -24.794 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: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -770.634179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.634179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.634179 (E_RNA) where: Base-Base interactions energy: -520.318 where: short stacking energy: -232.322 Base-Backbone interact. energy: -1.701 local terms energy: -248.615663 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -71.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -721.572014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.572014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.572014 (E_RNA) where: Base-Base interactions energy: -482.986 where: short stacking energy: -211.590 Base-Backbone interact. energy: -1.062 local terms energy: -237.523831 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -50.252 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -63.508 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: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -712.694455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.694455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.694455 (E_RNA) where: Base-Base interactions energy: -483.782 where: short stacking energy: -200.668 Base-Backbone interact. energy: -2.283 local terms energy: -226.629681 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -63.087 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: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -649.836384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.836384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.836384 (E_RNA) where: Base-Base interactions energy: -439.415 where: short stacking energy: -191.132 Base-Backbone interact. energy: 0.251 local terms energy: -210.672736 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -52.601 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: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -579.118116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.118116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.118116 (E_RNA) where: Base-Base interactions energy: -389.371 where: short stacking energy: -162.096 Base-Backbone interact. energy: -1.601 local terms energy: -188.146837 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -38.033 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: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -549.265013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.265013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.265013 (E_RNA) where: Base-Base interactions energy: -362.136 where: short stacking energy: -156.979 Base-Backbone interact. energy: -3.691 local terms energy: -183.438531 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -483.763382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.763382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.763382 (E_RNA) where: Base-Base interactions energy: -323.458 where: short stacking energy: -139.124 Base-Backbone interact. energy: -0.588 local terms energy: -159.716899 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -28.807 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: 105 Temperature: 1.250000 Total energy: -261.091685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.091685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.091685 (E_RNA) where: Base-Base interactions energy: -122.238 where: short stacking energy: -78.460 Base-Backbone interact. energy: -0.576 local terms energy: -138.277917 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -11.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -222.329621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.329621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.329621 (E_RNA) where: Base-Base interactions energy: -94.579 where: short stacking energy: -71.797 Base-Backbone interact. energy: 0.604 local terms energy: -128.354672 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -10.121 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: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -230.414768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.414768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.414768 (E_RNA) where: Base-Base interactions energy: -101.788 where: short stacking energy: -72.963 Base-Backbone interact. energy: 1.325 local terms energy: -129.952105 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: 0.882 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: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -751.845761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.845761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.845761 (E_RNA) where: Base-Base interactions energy: -502.216 where: short stacking energy: -223.200 Base-Backbone interact. energy: -1.141 local terms energy: -248.488537 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -65.730 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: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -714.305985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.305985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.305985 (E_RNA) where: Base-Base interactions energy: -489.916 where: short stacking energy: -212.884 Base-Backbone interact. energy: -1.745 local terms energy: -222.644248 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -62.311 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: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -732.267633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.267633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.267633 (E_RNA) where: Base-Base interactions energy: -486.316 where: short stacking energy: -218.951 Base-Backbone interact. energy: -2.244 local terms energy: -243.707398 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -61.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -639.815010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.815010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.815010 (E_RNA) where: Base-Base interactions energy: -426.644 where: short stacking energy: -188.707 Base-Backbone interact. energy: -0.131 local terms energy: -213.039805 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -54.060 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: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -619.594562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.594562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.594562 (E_RNA) where: Base-Base interactions energy: -428.546 where: short stacking energy: -177.238 Base-Backbone interact. energy: 1.709 local terms energy: -192.757736 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -25.882 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: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -584.424156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.424156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.424156 (E_RNA) where: Base-Base interactions energy: -380.414 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.652 local terms energy: -203.357198 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -51.827 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: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -519.277757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.277757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.277757 (E_RNA) where: Base-Base interactions energy: -341.724 where: short stacking energy: -159.977 Base-Backbone interact. energy: -2.641 local terms energy: -174.912587 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -35.678 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: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -251.024927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.024927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.024927 (E_RNA) where: Base-Base interactions energy: -106.981 where: short stacking energy: -68.765 Base-Backbone interact. energy: -0.011 local terms energy: -144.032548 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -2.283 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: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -209.485560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.485560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.485560 (E_RNA) where: Base-Base interactions energy: -71.843 where: short stacking energy: -66.188 Base-Backbone interact. energy: -0.884 local terms energy: -136.758668 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: 1.525 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: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -196.956450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.956450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.956450 (E_RNA) where: Base-Base interactions energy: -73.884 where: short stacking energy: -39.314 Base-Backbone interact. energy: 1.065 local terms energy: -124.137220 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: 4.146 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: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -741.356974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.356974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.356974 (E_RNA) where: Base-Base interactions energy: -495.138 where: short stacking energy: -217.393 Base-Backbone interact. energy: 0.450 local terms energy: -246.669158 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -64.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -756.380166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.380166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.380166 (E_RNA) where: Base-Base interactions energy: -505.417 where: short stacking energy: -235.735 Base-Backbone interact. energy: -0.455 local terms energy: -250.508310 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -72.391 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: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -712.788978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.788978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.788978 (E_RNA) where: Base-Base interactions energy: -478.269 where: short stacking energy: -209.025 Base-Backbone interact. energy: -0.391 local terms energy: -234.128585 where: bonds (distance) C4'-P energy: -52.091 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -64.253 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: 107 Temperature: 1.050000 Total energy: -615.140904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.140904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.140904 (E_RNA) where: Base-Base interactions energy: -406.533 where: short stacking energy: -183.890 Base-Backbone interact. energy: 0.615 local terms energy: -209.222989 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -49.217 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: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -625.773906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.773906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.773906 (E_RNA) where: Base-Base interactions energy: -413.007 where: short stacking energy: -183.632 Base-Backbone interact. energy: -0.710 local terms energy: -212.056486 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -52.982 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: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -566.044027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.044027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.044027 (E_RNA) where: Base-Base interactions energy: -367.573 where: short stacking energy: -166.635 Base-Backbone interact. energy: -1.362 local terms energy: -197.108846 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -514.269765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.269765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.269765 (E_RNA) where: Base-Base interactions energy: -348.452 where: short stacking energy: -139.089 Base-Backbone interact. energy: -0.894 local terms energy: -164.924361 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -31.274 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: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -241.220856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.220856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.220856 (E_RNA) where: Base-Base interactions energy: -106.549 where: short stacking energy: -63.480 Base-Backbone interact. energy: 0.151 local terms energy: -134.822347 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -7.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -216.871306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.871306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.871306 (E_RNA) where: Base-Base interactions energy: -105.431 where: short stacking energy: -75.999 Base-Backbone interact. energy: -0.507 local terms energy: -110.933364 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -11.330 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: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -206.126982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.126982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.126982 (E_RNA) where: Base-Base interactions energy: -71.138 where: short stacking energy: -65.249 Base-Backbone interact. energy: -0.587 local terms energy: -134.402626 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: 4.094 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: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -741.225549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.225549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.225549 (E_RNA) where: Base-Base interactions energy: -494.535 where: short stacking energy: -230.228 Base-Backbone interact. energy: -0.741 local terms energy: -245.949757 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -69.122 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: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -731.706233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.706233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.706233 (E_RNA) where: Base-Base interactions energy: -495.824 where: short stacking energy: -227.393 Base-Backbone interact. energy: -2.706 local terms energy: -233.175780 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -61.933 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: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -719.954375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.954375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.954375 (E_RNA) where: Base-Base interactions energy: -487.128 where: short stacking energy: -220.179 Base-Backbone interact. energy: 1.255 local terms energy: -234.081304 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -65.473 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: 108 Temperature: 1.050000 Total energy: -606.871213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.871213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.871213 (E_RNA) where: Base-Base interactions energy: -399.478 where: short stacking energy: -195.174 Base-Backbone interact. energy: -0.822 local terms energy: -206.571517 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -52.860 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: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -642.855369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.855369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.855369 (E_RNA) where: Base-Base interactions energy: -422.101 where: short stacking energy: -186.276 Base-Backbone interact. energy: -2.059 local terms energy: -218.695531 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -57.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -589.124687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.124687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.124687 (E_RNA) where: Base-Base interactions energy: -391.248 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.650 local terms energy: -197.226194 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -46.573 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: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -508.878368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.878368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.878368 (E_RNA) where: Base-Base interactions energy: -312.622 where: short stacking energy: -150.564 Base-Backbone interact. energy: -1.363 local terms energy: -194.893151 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -38.444 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: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -248.983224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.983224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.983224 (E_RNA) where: Base-Base interactions energy: -91.042 where: short stacking energy: -69.712 Base-Backbone interact. energy: -0.403 local terms energy: -157.538361 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -15.396 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: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -234.750182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.750182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.750182 (E_RNA) where: Base-Base interactions energy: -95.647 where: short stacking energy: -93.080 Base-Backbone interact. energy: -0.963 local terms energy: -138.139470 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -8.409 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: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -223.892962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.892962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.892962 (E_RNA) where: Base-Base interactions energy: -109.945 where: short stacking energy: -67.512 Base-Backbone interact. energy: 2.854 local terms energy: -116.802160 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: 8.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -757.248998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.248998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.248998 (E_RNA) where: Base-Base interactions energy: -510.087 where: short stacking energy: -229.479 Base-Backbone interact. energy: 0.527 local terms energy: -247.688486 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -67.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -772.294932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.294932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.294932 (E_RNA) where: Base-Base interactions energy: -522.429 where: short stacking energy: -246.634 Base-Backbone interact. energy: -2.037 local terms energy: -247.829611 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -71.728 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: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -707.777049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.777049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.777049 (E_RNA) where: Base-Base interactions energy: -475.698 where: short stacking energy: -196.412 Base-Backbone interact. energy: 1.052 local terms energy: -233.131407 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -58.422 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: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -659.041587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.041587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.041587 (E_RNA) where: Base-Base interactions energy: -447.941 where: short stacking energy: -195.128 Base-Backbone interact. energy: -2.077 local terms energy: -209.023429 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -57.261 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: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -593.025534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.025534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.025534 (E_RNA) where: Base-Base interactions energy: -388.665 where: short stacking energy: -172.882 Base-Backbone interact. energy: -1.860 local terms energy: -202.500451 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -47.709 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: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -552.529927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.529927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.529927 (E_RNA) where: Base-Base interactions energy: -368.492 where: short stacking energy: -161.018 Base-Backbone interact. energy: -1.411 local terms energy: -182.627230 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -34.954 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: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -459.849158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.849158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.849158 (E_RNA) where: Base-Base interactions energy: -299.397 where: short stacking energy: -130.985 Base-Backbone interact. energy: -1.801 local terms energy: -158.651402 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -27.925 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: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -227.585417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.585417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.585417 (E_RNA) where: Base-Base interactions energy: -90.626 where: short stacking energy: -75.424 Base-Backbone interact. energy: -0.604 local terms energy: -136.355962 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -0.923 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: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -264.870550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.870550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.870550 (E_RNA) where: Base-Base interactions energy: -132.790 where: short stacking energy: -83.758 Base-Backbone interact. energy: 1.157 local terms energy: -133.236971 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -4.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -194.839954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.839954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.839954 (E_RNA) where: Base-Base interactions energy: -85.556 where: short stacking energy: -78.738 Base-Backbone interact. energy: 0.781 local terms energy: -110.064143 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -13.022 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: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -754.955437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.955437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.955437 (E_RNA) where: Base-Base interactions energy: -509.690 where: short stacking energy: -221.622 Base-Backbone interact. energy: -0.311 local terms energy: -244.954044 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -73.290 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: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -751.375818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.375818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.375818 (E_RNA) where: Base-Base interactions energy: -507.543 where: short stacking energy: -222.758 Base-Backbone interact. energy: -1.035 local terms energy: -242.798292 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -52.970 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -68.569 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: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -678.177070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.177070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.177070 (E_RNA) where: Base-Base interactions energy: -458.955 where: short stacking energy: -212.270 Base-Backbone interact. energy: -1.184 local terms energy: -218.038755 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -59.823 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: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -682.025921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.025921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.025921 (E_RNA) where: Base-Base interactions energy: -458.827 where: short stacking energy: -200.183 Base-Backbone interact. energy: 0.564 local terms energy: -223.763163 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -67.355 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: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -579.811653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.811653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.811653 (E_RNA) where: Base-Base interactions energy: -382.934 where: short stacking energy: -165.546 Base-Backbone interact. energy: -1.075 local terms energy: -195.802555 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -45.606 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: 110 Temperature: 1.150000 Total energy: -534.652978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.652978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.652978 (E_RNA) where: Base-Base interactions energy: -346.837 where: short stacking energy: -155.635 Base-Backbone interact. energy: 0.767 local terms energy: -188.582555 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -468.057365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.057365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.057365 (E_RNA) where: Base-Base interactions energy: -304.633 where: short stacking energy: -140.939 Base-Backbone interact. energy: 3.278 local terms energy: -166.702360 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -23.437 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: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -222.814252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.814252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.814252 (E_RNA) where: Base-Base interactions energy: -73.617 where: short stacking energy: -73.606 Base-Backbone interact. energy: -0.451 local terms energy: -148.746886 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -28.420 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: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -258.483473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.483473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.483473 (E_RNA) where: Base-Base interactions energy: -125.656 where: short stacking energy: -76.423 Base-Backbone interact. energy: 0.864 local terms energy: -133.691375 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: 8.702 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: 110 Temperature: 1.350000 Total energy: -200.307885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.307885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.307885 (E_RNA) where: Base-Base interactions energy: -80.860 where: short stacking energy: -63.984 Base-Backbone interact. energy: -0.336 local terms energy: -119.111632 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: 8.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -765.764363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.764363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.764363 (E_RNA) where: Base-Base interactions energy: -525.904 where: short stacking energy: -234.430 Base-Backbone interact. energy: -0.339 local terms energy: -239.521996 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -34.900 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: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -742.701274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.701274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.701274 (E_RNA) where: Base-Base interactions energy: -506.209 where: short stacking energy: -239.968 Base-Backbone interact. energy: -0.209 local terms energy: -236.282825 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -64.356 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: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -674.906879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.906879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.906879 (E_RNA) where: Base-Base interactions energy: -467.849 where: short stacking energy: -197.486 Base-Backbone interact. energy: 0.018 local terms energy: -207.075367 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -52.816 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: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -683.327889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.327889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.327889 (E_RNA) where: Base-Base interactions energy: -465.021 where: short stacking energy: -195.038 Base-Backbone interact. energy: -1.141 local terms energy: -217.165684 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -50.862 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: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -542.870289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.870289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.870289 (E_RNA) where: Base-Base interactions energy: -351.908 where: short stacking energy: -157.133 Base-Backbone interact. energy: -1.155 local terms energy: -189.807322 where: bonds (distance) C4'-P energy: -47.586 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -46.110 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -488.911420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.911420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.911420 (E_RNA) where: Base-Base interactions energy: -315.601 where: short stacking energy: -144.789 Base-Backbone interact. energy: 0.000 local terms energy: -173.310651 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -34.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -475.725962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.725962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.725962 (E_RNA) where: Base-Base interactions energy: -300.669 where: short stacking energy: -144.673 Base-Backbone interact. energy: -0.769 local terms energy: -174.288197 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -287.437421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.437421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.437421 (E_RNA) where: Base-Base interactions energy: -147.239 where: short stacking energy: -103.415 Base-Backbone interact. energy: 1.745 local terms energy: -141.943393 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -12.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -229.785197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.785197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.785197 (E_RNA) where: Base-Base interactions energy: -91.741 where: short stacking energy: -87.807 Base-Backbone interact. energy: -0.119 local terms energy: -137.925147 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -7.547 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: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -207.352552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.352552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.352552 (E_RNA) where: Base-Base interactions energy: -75.831 where: short stacking energy: -61.232 Base-Backbone interact. energy: -1.322 local terms energy: -130.198646 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -1.763 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: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -776.383843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.383843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.383843 (E_RNA) where: Base-Base interactions energy: -525.030 where: short stacking energy: -232.259 Base-Backbone interact. energy: -1.895 local terms energy: -249.458677 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -74.025 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: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -755.008534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.008534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.008534 (E_RNA) where: Base-Base interactions energy: -514.434 where: short stacking energy: -224.316 Base-Backbone interact. energy: -0.420 local terms energy: -240.154350 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -63.729 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: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -684.168229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.168229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.168229 (E_RNA) where: Base-Base interactions energy: -455.101 where: short stacking energy: -200.156 Base-Backbone interact. energy: -0.487 local terms energy: -228.579924 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -60.229 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: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -646.466860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.466860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.466860 (E_RNA) where: Base-Base interactions energy: -420.606 where: short stacking energy: -177.397 Base-Backbone interact. energy: -1.652 local terms energy: -224.209204 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -51.547 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -54.585 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: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -542.012627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.012627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.012627 (E_RNA) where: Base-Base interactions energy: -345.672 where: short stacking energy: -149.096 Base-Backbone interact. energy: -2.705 local terms energy: -193.635445 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -36.454 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: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -550.397558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.397558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.397558 (E_RNA) where: Base-Base interactions energy: -365.060 where: short stacking energy: -160.045 Base-Backbone interact. energy: -3.340 local terms energy: -181.997671 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -477.464607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.464607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.464607 (E_RNA) where: Base-Base interactions energy: -298.207 where: short stacking energy: -135.317 Base-Backbone interact. energy: -0.750 local terms energy: -178.508146 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -45.334 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -33.617 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: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -251.861341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.861341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.861341 (E_RNA) where: Base-Base interactions energy: -110.603 where: short stacking energy: -65.459 Base-Backbone interact. energy: -0.915 local terms energy: -140.342733 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -0.959 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: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -218.095379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.095379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.095379 (E_RNA) where: Base-Base interactions energy: -91.006 where: short stacking energy: -65.939 Base-Backbone interact. energy: -1.242 local terms energy: -125.847008 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: 7.928 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: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -206.013647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.013647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.013647 (E_RNA) where: Base-Base interactions energy: -84.979 where: short stacking energy: -66.833 Base-Backbone interact. energy: 0.736 local terms energy: -121.770447 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: 6.943 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: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -749.679311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.679311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.679311 (E_RNA) where: Base-Base interactions energy: -521.990 where: short stacking energy: -226.626 Base-Backbone interact. energy: 0.253 local terms energy: -227.942050 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -63.030 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: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -761.401445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.401445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.401445 (E_RNA) where: Base-Base interactions energy: -526.348 where: short stacking energy: -237.212 Base-Backbone interact. energy: 1.066 local terms energy: -236.119226 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -53.064 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -70.844 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: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -708.262936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.262936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.262936 (E_RNA) where: Base-Base interactions energy: -473.208 where: short stacking energy: -210.490 Base-Backbone interact. energy: 0.990 local terms energy: -236.045722 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -69.678 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: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -673.220048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.220048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.220048 (E_RNA) where: Base-Base interactions energy: -457.249 where: short stacking energy: -188.637 Base-Backbone interact. energy: -0.485 local terms energy: -215.485645 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -52.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -552.246384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.246384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.246384 (E_RNA) where: Base-Base interactions energy: -368.172 where: short stacking energy: -170.510 Base-Backbone interact. energy: 0.399 local terms energy: -184.473401 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -37.221 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: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -540.577723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.577723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.577723 (E_RNA) where: Base-Base interactions energy: -346.182 where: short stacking energy: -166.556 Base-Backbone interact. energy: -1.930 local terms energy: -192.466017 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -39.492 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: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -441.979316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.979316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.979316 (E_RNA) where: Base-Base interactions energy: -251.213 where: short stacking energy: -133.127 Base-Backbone interact. energy: -0.409 local terms energy: -190.357285 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -31.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -258.697539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.697539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.697539 (E_RNA) where: Base-Base interactions energy: -120.729 where: short stacking energy: -98.593 Base-Backbone interact. energy: -0.466 local terms energy: -137.502692 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -16.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -214.095091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.095091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.095091 (E_RNA) where: Base-Base interactions energy: -90.159 where: short stacking energy: -66.203 Base-Backbone interact. energy: 0.192 local terms energy: -124.128945 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -19.697 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: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -206.562405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.562405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.562405 (E_RNA) where: Base-Base interactions energy: -73.690 where: short stacking energy: -51.864 Base-Backbone interact. energy: -0.363 local terms energy: -132.509523 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: 1.010 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: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -760.928534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.928534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.928534 (E_RNA) where: Base-Base interactions energy: -506.538 where: short stacking energy: -215.178 Base-Backbone interact. energy: -1.579 local terms energy: -252.812241 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -51.117 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -69.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -750.173324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.173324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.173324 (E_RNA) where: Base-Base interactions energy: -502.082 where: short stacking energy: -225.007 Base-Backbone interact. energy: -1.340 local terms energy: -246.751315 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -70.405 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: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -709.429072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.429072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.429072 (E_RNA) where: Base-Base interactions energy: -473.529 where: short stacking energy: -212.960 Base-Backbone interact. energy: -0.629 local terms energy: -235.270211 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -70.660 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: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -682.733437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.733437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.733437 (E_RNA) where: Base-Base interactions energy: -458.247 where: short stacking energy: -197.738 Base-Backbone interact. energy: 0.262 local terms energy: -224.749207 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -51.408 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -35.416 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: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -547.868360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.868360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.868360 (E_RNA) where: Base-Base interactions energy: -356.941 where: short stacking energy: -174.012 Base-Backbone interact. energy: -1.002 local terms energy: -189.925777 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -35.804 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: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -544.156546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.156546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.156546 (E_RNA) where: Base-Base interactions energy: -361.086 where: short stacking energy: -155.067 Base-Backbone interact. energy: -1.020 local terms energy: -182.050209 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -37.313 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -41.617 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: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -420.397633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.397633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.397633 (E_RNA) where: Base-Base interactions energy: -249.946 where: short stacking energy: -120.605 Base-Backbone interact. energy: -0.514 local terms energy: -169.937413 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -20.685 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: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -293.420101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.420101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.420101 (E_RNA) where: Base-Base interactions energy: -143.445 where: short stacking energy: -90.501 Base-Backbone interact. energy: 0.540 local terms energy: -150.515073 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -27.951 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: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -227.628988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.628988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.628988 (E_RNA) where: Base-Base interactions energy: -81.633 where: short stacking energy: -81.833 Base-Backbone interact. energy: 0.297 local terms energy: -146.292510 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -1.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -209.821770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.821770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.821770 (E_RNA) where: Base-Base interactions energy: -82.093 where: short stacking energy: -65.496 Base-Backbone interact. energy: -0.780 local terms energy: -126.949352 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: 10.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -748.813635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.813635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.813635 (E_RNA) where: Base-Base interactions energy: -509.214 where: short stacking energy: -229.717 Base-Backbone interact. energy: 0.192 local terms energy: -239.791671 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -55.271 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -58.316 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: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -756.834426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.834426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.834426 (E_RNA) where: Base-Base interactions energy: -519.302 where: short stacking energy: -232.301 Base-Backbone interact. energy: -0.527 local terms energy: -237.005579 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -71.971 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: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -710.627173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.627173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.627173 (E_RNA) where: Base-Base interactions energy: -474.455 where: short stacking energy: -210.230 Base-Backbone interact. energy: 0.438 local terms energy: -236.610182 where: bonds (distance) C4'-P energy: -47.826 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -58.340 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: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -687.971128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.971128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.971128 (E_RNA) where: Base-Base interactions energy: -474.460 where: short stacking energy: -208.714 Base-Backbone interact. energy: -2.225 local terms energy: -211.286328 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -35.883 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -54.425 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: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -582.089265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.089265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.089265 (E_RNA) where: Base-Base interactions energy: -393.106 where: short stacking energy: -167.957 Base-Backbone interact. energy: 3.897 local terms energy: -192.880578 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -42.326 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: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -541.337424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.337424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.337424 (E_RNA) where: Base-Base interactions energy: -352.011 where: short stacking energy: -141.399 Base-Backbone interact. energy: -0.800 local terms energy: -188.526755 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -41.136 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: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -404.264660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.264660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.264660 (E_RNA) where: Base-Base interactions energy: -233.660 where: short stacking energy: -129.016 Base-Backbone interact. energy: -2.525 local terms energy: -168.078872 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -28.083 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: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -315.500954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.500954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.500954 (E_RNA) where: Base-Base interactions energy: -174.344 where: short stacking energy: -78.482 Base-Backbone interact. energy: -1.323 local terms energy: -139.834307 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -19.578 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: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -242.680188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.680188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.680188 (E_RNA) where: Base-Base interactions energy: -104.456 where: short stacking energy: -81.868 Base-Backbone interact. energy: -0.429 local terms energy: -137.795274 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -1.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -211.395009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.395009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.395009 (E_RNA) where: Base-Base interactions energy: -92.154 where: short stacking energy: -73.823 Base-Backbone interact. energy: 1.176 local terms energy: -120.416206 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -0.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -775.149119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.149119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.149119 (E_RNA) where: Base-Base interactions energy: -526.281 where: short stacking energy: -230.586 Base-Backbone interact. energy: -0.253 local terms energy: -248.615391 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -72.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -745.309558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.309558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.309558 (E_RNA) where: Base-Base interactions energy: -506.976 where: short stacking energy: -222.224 Base-Backbone interact. energy: 0.374 local terms energy: -238.707598 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -69.178 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: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -697.356181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.356181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.356181 (E_RNA) where: Base-Base interactions energy: -474.994 where: short stacking energy: -205.053 Base-Backbone interact. energy: 1.261 local terms energy: -223.622961 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -60.148 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: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -671.619408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.619408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.619408 (E_RNA) where: Base-Base interactions energy: -452.027 where: short stacking energy: -202.422 Base-Backbone interact. energy: 0.175 local terms energy: -219.767064 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -52.700 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: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -590.374997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.374997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.374997 (E_RNA) where: Base-Base interactions energy: -379.200 where: short stacking energy: -175.734 Base-Backbone interact. energy: 0.079 local terms energy: -211.254162 where: bonds (distance) C4'-P energy: -50.484 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -47.156 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: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -515.053109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.053109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.053109 (E_RNA) where: Base-Base interactions energy: -327.277 where: short stacking energy: -152.506 Base-Backbone interact. energy: -2.146 local terms energy: -185.629958 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -387.085101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.085101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.085101 (E_RNA) where: Base-Base interactions energy: -235.221 where: short stacking energy: -113.355 Base-Backbone interact. energy: 1.282 local terms energy: -153.145986 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -14.324 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: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -287.845184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.845184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.845184 (E_RNA) where: Base-Base interactions energy: -156.494 where: short stacking energy: -87.652 Base-Backbone interact. energy: 2.442 local terms energy: -133.792980 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -221.086428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.086428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.086428 (E_RNA) where: Base-Base interactions energy: -80.106 where: short stacking energy: -68.480 Base-Backbone interact. energy: 0.165 local terms energy: -141.145287 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -7.404 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: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -188.378189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.378189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.378189 (E_RNA) where: Base-Base interactions energy: -69.015 where: short stacking energy: -47.101 Base-Backbone interact. energy: -0.087 local terms energy: -119.276068 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -19.206 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: 117 Temperature: 0.900000 Total energy: -773.222463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.222463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.222463 (E_RNA) where: Base-Base interactions energy: -520.704 where: short stacking energy: -228.106 Base-Backbone interact. energy: -0.753 local terms energy: -251.765541 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -69.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -739.407502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.407502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.407502 (E_RNA) where: Base-Base interactions energy: -497.907 where: short stacking energy: -217.263 Base-Backbone interact. energy: -2.383 local terms energy: -239.117919 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -69.456 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: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -698.908193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.908193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.908193 (E_RNA) where: Base-Base interactions energy: -481.220 where: short stacking energy: -214.636 Base-Backbone interact. energy: -0.852 local terms energy: -216.836007 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -64.784 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: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -665.167469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.167469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.167469 (E_RNA) where: Base-Base interactions energy: -463.524 where: short stacking energy: -206.749 Base-Backbone interact. energy: 1.664 local terms energy: -203.307465 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -59.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -586.836576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.836576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.836576 (E_RNA) where: Base-Base interactions energy: -399.715 where: short stacking energy: -181.327 Base-Backbone interact. energy: -0.943 local terms energy: -186.178734 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -44.851 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: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -509.963917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.963917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.963917 (E_RNA) where: Base-Base interactions energy: -336.481 where: short stacking energy: -155.273 Base-Backbone interact. energy: -1.327 local terms energy: -172.156456 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -35.648 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: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -390.758134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.758134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.758134 (E_RNA) where: Base-Base interactions energy: -226.143 where: short stacking energy: -110.823 Base-Backbone interact. energy: -1.139 local terms energy: -163.476336 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -14.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -369.909440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.909440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.909440 (E_RNA) where: Base-Base interactions energy: -215.973 where: short stacking energy: -100.904 Base-Backbone interact. energy: 1.009 local terms energy: -154.945443 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -12.716 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: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -225.230958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.230958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.230958 (E_RNA) where: Base-Base interactions energy: -83.921 where: short stacking energy: -73.966 Base-Backbone interact. energy: 3.795 local terms energy: -145.105114 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -10.981 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: 117 Temperature: 1.350000 Total energy: -215.590057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.590057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.590057 (E_RNA) where: Base-Base interactions energy: -89.241 where: short stacking energy: -73.952 Base-Backbone interact. energy: 4.367 local terms energy: -130.715660 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: 3.623 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: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -772.420911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.420911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.420911 (E_RNA) where: Base-Base interactions energy: -521.195 where: short stacking energy: -227.575 Base-Backbone interact. energy: -0.406 local terms energy: -250.820169 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -32.531 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: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -738.898058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.898058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.898058 (E_RNA) where: Base-Base interactions energy: -503.432 where: short stacking energy: -214.747 Base-Backbone interact. energy: -1.209 local terms energy: -234.257244 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -64.252 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: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -691.024821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.024821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.024821 (E_RNA) where: Base-Base interactions energy: -476.738 where: short stacking energy: -217.459 Base-Backbone interact. energy: -0.386 local terms energy: -213.900550 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -62.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -659.004266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.004266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.004266 (E_RNA) where: Base-Base interactions energy: -442.936 where: short stacking energy: -189.370 Base-Backbone interact. energy: 2.398 local terms energy: -218.465412 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -53.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -560.209330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.209330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.209330 (E_RNA) where: Base-Base interactions energy: -362.372 where: short stacking energy: -149.145 Base-Backbone interact. energy: 1.965 local terms energy: -199.801840 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -49.941 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -33.578 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: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -498.441989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.441989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.441989 (E_RNA) where: Base-Base interactions energy: -325.369 where: short stacking energy: -145.448 Base-Backbone interact. energy: 0.100 local terms energy: -173.173051 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -42.436 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -29.695 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: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -334.285816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.285816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.285816 (E_RNA) where: Base-Base interactions energy: -192.367 where: short stacking energy: -91.789 Base-Backbone interact. energy: 0.641 local terms energy: -142.559206 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -7.608 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: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -335.254252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.254252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.254252 (E_RNA) where: Base-Base interactions energy: -176.558 where: short stacking energy: -98.204 Base-Backbone interact. energy: -0.273 local terms energy: -158.422972 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -10.232 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: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -236.262666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.262666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.262666 (E_RNA) where: Base-Base interactions energy: -80.746 where: short stacking energy: -76.697 Base-Backbone interact. energy: -1.245 local terms energy: -154.271910 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -14.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -199.770638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.770638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.770638 (E_RNA) where: Base-Base interactions energy: -61.765 where: short stacking energy: -61.883 Base-Backbone interact. energy: -0.792 local terms energy: -137.213781 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -0.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -768.892172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.892172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.892172 (E_RNA) where: Base-Base interactions energy: -526.908 where: short stacking energy: -214.870 Base-Backbone interact. energy: -0.485 local terms energy: -241.499083 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -62.873 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: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -711.228840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.228840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.228840 (E_RNA) where: Base-Base interactions energy: -470.697 where: short stacking energy: -205.703 Base-Backbone interact. energy: -0.632 local terms energy: -239.899488 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -54.121 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -69.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -714.325193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.325193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.325193 (E_RNA) where: Base-Base interactions energy: -497.203 where: short stacking energy: -214.740 Base-Backbone interact. energy: -1.137 local terms energy: -215.985048 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -66.595 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: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -662.663206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.663206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.663206 (E_RNA) where: Base-Base interactions energy: -446.169 where: short stacking energy: -187.907 Base-Backbone interact. energy: -1.568 local terms energy: -214.925695 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -35.191 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: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -576.412262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.412262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.412262 (E_RNA) where: Base-Base interactions energy: -389.317 where: short stacking energy: -171.137 Base-Backbone interact. energy: -1.317 local terms energy: -185.778113 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -39.115 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: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -506.128110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.128110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.128110 (E_RNA) where: Base-Base interactions energy: -318.999 where: short stacking energy: -152.070 Base-Backbone interact. energy: -1.440 local terms energy: -185.688702 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -388.365086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.365086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.365086 (E_RNA) where: Base-Base interactions energy: -236.972 where: short stacking energy: -114.968 Base-Backbone interact. energy: -0.511 local terms energy: -150.882262 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -20.828 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: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -341.714484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.714484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.714484 (E_RNA) where: Base-Base interactions energy: -187.161 where: short stacking energy: -86.759 Base-Backbone interact. energy: -1.544 local terms energy: -153.009803 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -11.413 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: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -206.222763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.222763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.222763 (E_RNA) where: Base-Base interactions energy: -59.798 where: short stacking energy: -46.705 Base-Backbone interact. energy: 0.403 local terms energy: -146.827056 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -32.776 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: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -203.785276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.785276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.785276 (E_RNA) where: Base-Base interactions energy: -72.773 where: short stacking energy: -72.058 Base-Backbone interact. energy: 1.124 local terms energy: -132.136336 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: 1.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -741.905549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.905549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.905549 (E_RNA) where: Base-Base interactions energy: -496.690 where: short stacking energy: -212.077 Base-Backbone interact. energy: -0.610 local terms energy: -244.605221 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -63.318 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: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -718.169922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.169922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.169922 (E_RNA) where: Base-Base interactions energy: -475.680 where: short stacking energy: -216.317 Base-Backbone interact. energy: -0.839 local terms energy: -241.651422 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -64.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -725.536450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.536450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.536450 (E_RNA) where: Base-Base interactions energy: -497.222 where: short stacking energy: -213.211 Base-Backbone interact. energy: -0.487 local terms energy: -227.827282 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -62.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -669.773785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.773785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.773785 (E_RNA) where: Base-Base interactions energy: -453.497 where: short stacking energy: -208.192 Base-Backbone interact. energy: -3.159 local terms energy: -213.118124 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -53.739 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: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -571.013922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.013922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.013922 (E_RNA) where: Base-Base interactions energy: -364.600 where: short stacking energy: -180.460 Base-Backbone interact. energy: -1.015 local terms energy: -205.398912 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -45.796 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: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -560.902296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.902296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.902296 (E_RNA) where: Base-Base interactions energy: -366.889 where: short stacking energy: -147.303 Base-Backbone interact. energy: -1.770 local terms energy: -192.244076 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -25.487 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: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -407.671803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.671803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.671803 (E_RNA) where: Base-Base interactions energy: -238.442 where: short stacking energy: -123.194 Base-Backbone interact. energy: -0.658 local terms energy: -168.571617 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -391.605174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.605174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.605174 (E_RNA) where: Base-Base interactions energy: -243.374 where: short stacking energy: -111.440 Base-Backbone interact. energy: 0.648 local terms energy: -148.879522 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -16.913 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: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -228.345465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.345465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.345465 (E_RNA) where: Base-Base interactions energy: -81.672 where: short stacking energy: -71.793 Base-Backbone interact. energy: 1.468 local terms energy: -148.141442 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -4.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -199.339742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.339742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.339742 (E_RNA) where: Base-Base interactions energy: -69.753 where: short stacking energy: -54.492 Base-Backbone interact. energy: -3.267 local terms energy: -126.320172 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -7.811 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: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -770.319802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.319802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.319802 (E_RNA) where: Base-Base interactions energy: -522.529 where: short stacking energy: -222.939 Base-Backbone interact. energy: -0.534 local terms energy: -247.256517 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -57.009 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -60.037 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: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -719.277620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.277620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.277620 (E_RNA) where: Base-Base interactions energy: -484.631 where: short stacking energy: -206.675 Base-Backbone interact. energy: -1.519 local terms energy: -233.127408 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -60.535 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: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -713.803906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.803906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.803906 (E_RNA) where: Base-Base interactions energy: -466.100 where: short stacking energy: -210.365 Base-Backbone interact. energy: -0.826 local terms energy: -246.877186 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -66.039 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: 121 Temperature: 1.050000 Total energy: -599.542827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.542827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.542827 (E_RNA) where: Base-Base interactions energy: -394.446 where: short stacking energy: -178.537 Base-Backbone interact. energy: -1.543 local terms energy: -203.553292 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -626.563962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.563962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.563962 (E_RNA) where: Base-Base interactions energy: -412.647 where: short stacking energy: -184.950 Base-Backbone interact. energy: -0.541 local terms energy: -213.376171 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -53.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -523.835874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.835874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.835874 (E_RNA) where: Base-Base interactions energy: -343.715 where: short stacking energy: -146.173 Base-Backbone interact. energy: -1.549 local terms energy: -178.571488 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -424.080730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.080730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.080730 (E_RNA) where: Base-Base interactions energy: -250.528 where: short stacking energy: -131.988 Base-Backbone interact. energy: -1.057 local terms energy: -172.496425 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -24.292 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: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -339.819334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.819334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.819334 (E_RNA) where: Base-Base interactions energy: -180.044 where: short stacking energy: -89.608 Base-Backbone interact. energy: 0.522 local terms energy: -160.297109 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -10.116 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: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -222.457508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.457508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.457508 (E_RNA) where: Base-Base interactions energy: -109.516 where: short stacking energy: -66.787 Base-Backbone interact. energy: -2.816 local terms energy: -110.124915 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: 1.001 tors. eta vs tors. theta energy: -2.562 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: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -224.606901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.606901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.606901 (E_RNA) where: Base-Base interactions energy: -83.360 where: short stacking energy: -71.530 Base-Backbone interact. energy: -1.318 local terms energy: -139.929382 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -12.408 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: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -760.720795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.720795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.720795 (E_RNA) where: Base-Base interactions energy: -525.776 where: short stacking energy: -227.915 Base-Backbone interact. energy: -2.770 local terms energy: -232.175090 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -64.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -729.940732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.940732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.940732 (E_RNA) where: Base-Base interactions energy: -487.604 where: short stacking energy: -209.090 Base-Backbone interact. energy: -1.652 local terms energy: -240.684564 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -63.951 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: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -714.433888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.433888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.433888 (E_RNA) where: Base-Base interactions energy: -484.302 where: short stacking energy: -206.734 Base-Backbone interact. energy: -1.277 local terms energy: -228.854694 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -60.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -572.527605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.527605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.527605 (E_RNA) where: Base-Base interactions energy: -358.062 where: short stacking energy: -181.426 Base-Backbone interact. energy: -1.012 local terms energy: -213.453743 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -54.367 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -51.214 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: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -624.278620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.278620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.278620 (E_RNA) where: Base-Base interactions energy: -430.670 where: short stacking energy: -184.486 Base-Backbone interact. energy: 0.798 local terms energy: -194.407166 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -45.905 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: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -547.222985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.222985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.222985 (E_RNA) where: Base-Base interactions energy: -363.548 where: short stacking energy: -161.550 Base-Backbone interact. energy: -2.684 local terms energy: -180.990823 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -46.802 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: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -361.662555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.662555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.662555 (E_RNA) where: Base-Base interactions energy: -208.678 where: short stacking energy: -119.362 Base-Backbone interact. energy: -1.336 local terms energy: -151.647802 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -12.461 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: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -391.606560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.606560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.606560 (E_RNA) where: Base-Base interactions energy: -223.249 where: short stacking energy: -114.252 Base-Backbone interact. energy: -1.284 local terms energy: -167.073507 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -17.720 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: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -223.755982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.755982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.755982 (E_RNA) where: Base-Base interactions energy: -91.300 where: short stacking energy: -76.573 Base-Backbone interact. energy: -1.496 local terms energy: -130.959965 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -3.938 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: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -186.160326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.160326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.160326 (E_RNA) where: Base-Base interactions energy: -73.745 where: short stacking energy: -58.609 Base-Backbone interact. energy: 0.181 local terms energy: -112.597185 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -15.146 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: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -758.004508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.004508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.004508 (E_RNA) where: Base-Base interactions energy: -513.337 where: short stacking energy: -224.336 Base-Backbone interact. energy: -0.555 local terms energy: -244.111933 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -65.869 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: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -727.422144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.422144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.422144 (E_RNA) where: Base-Base interactions energy: -483.232 where: short stacking energy: -214.457 Base-Backbone interact. energy: 0.747 local terms energy: -244.937193 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -54.182 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -37.923 tors. eta vs tors. theta energy: -61.209 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: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -726.555088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.555088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.555088 (E_RNA) where: Base-Base interactions energy: -487.355 where: short stacking energy: -215.399 Base-Backbone interact. energy: -0.195 local terms energy: -239.005120 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -67.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -648.247568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.247568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.247568 (E_RNA) where: Base-Base interactions energy: -432.047 where: short stacking energy: -185.017 Base-Backbone interact. energy: -2.797 local terms energy: -213.403384 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -55.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -561.412148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.412148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.412148 (E_RNA) where: Base-Base interactions energy: -379.401 where: short stacking energy: -179.686 Base-Backbone interact. energy: 0.345 local terms energy: -182.356353 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -559.670793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.670793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.670793 (E_RNA) where: Base-Base interactions energy: -357.288 where: short stacking energy: -154.664 Base-Backbone interact. energy: 3.234 local terms energy: -205.616811 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -48.226 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: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -398.953527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.953527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.953527 (E_RNA) where: Base-Base interactions energy: -218.993 where: short stacking energy: -119.491 Base-Backbone interact. energy: -1.948 local terms energy: -178.013141 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -31.409 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: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -330.265379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.265379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.265379 (E_RNA) where: Base-Base interactions energy: -189.254 where: short stacking energy: -89.167 Base-Backbone interact. energy: -1.111 local terms energy: -139.900302 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -9.053 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: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -276.163077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.163077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.163077 (E_RNA) where: Base-Base interactions energy: -134.572 where: short stacking energy: -75.512 Base-Backbone interact. energy: -0.885 local terms energy: -140.705918 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -52.632 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -6.807 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: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -204.927208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.927208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.927208 (E_RNA) where: Base-Base interactions energy: -77.321 where: short stacking energy: -56.661 Base-Backbone interact. energy: -3.564 local terms energy: -124.042067 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: 2.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -777.813427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.813427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.813427 (E_RNA) where: Base-Base interactions energy: -511.307 where: short stacking energy: -231.367 Base-Backbone interact. energy: -2.377 local terms energy: -264.129756 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -47.008 tors. eta vs tors. theta energy: -72.653 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: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -732.610968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.610968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.610968 (E_RNA) where: Base-Base interactions energy: -501.310 where: short stacking energy: -210.180 Base-Backbone interact. energy: -1.776 local terms energy: -229.524473 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -56.792 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: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -719.769869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.769869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.769869 (E_RNA) where: Base-Base interactions energy: -482.674 where: short stacking energy: -214.428 Base-Backbone interact. energy: -0.493 local terms energy: -236.603185 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -62.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -663.716716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.716716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.716716 (E_RNA) where: Base-Base interactions energy: -449.827 where: short stacking energy: -199.083 Base-Backbone interact. energy: -0.220 local terms energy: -213.669348 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -59.907 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: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -566.833864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.833864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.833864 (E_RNA) where: Base-Base interactions energy: -372.930 where: short stacking energy: -156.696 Base-Backbone interact. energy: -2.102 local terms energy: -191.801688 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -32.664 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: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -525.640288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.640288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.640288 (E_RNA) where: Base-Base interactions energy: -335.779 where: short stacking energy: -154.835 Base-Backbone interact. energy: -0.180 local terms energy: -189.681263 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -340.237945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.237945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.237945 (E_RNA) where: Base-Base interactions energy: -189.606 where: short stacking energy: -103.002 Base-Backbone interact. energy: -0.919 local terms energy: -149.713776 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -13.582 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: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -326.078435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.078435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.078435 (E_RNA) where: Base-Base interactions energy: -183.514 where: short stacking energy: -87.089 Base-Backbone interact. energy: 2.300 local terms energy: -144.864336 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -8.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -288.081439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.081439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.081439 (E_RNA) where: Base-Base interactions energy: -149.339 where: short stacking energy: -82.489 Base-Backbone interact. energy: -0.230 local terms energy: -138.512535 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -4.118 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: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -215.200728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.200728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.200728 (E_RNA) where: Base-Base interactions energy: -93.878 where: short stacking energy: -68.251 Base-Backbone interact. energy: 0.967 local terms energy: -122.289794 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: 6.477 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: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -752.032403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.032403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.032403 (E_RNA) where: Base-Base interactions energy: -504.359 where: short stacking energy: -226.633 Base-Backbone interact. energy: -1.495 local terms energy: -246.177879 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -49.997 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -66.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -733.613829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.613829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.613829 (E_RNA) where: Base-Base interactions energy: -495.098 where: short stacking energy: -218.103 Base-Backbone interact. energy: 0.365 local terms energy: -238.880576 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -36.517 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: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -713.581606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.581606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.581606 (E_RNA) where: Base-Base interactions energy: -483.399 where: short stacking energy: -204.132 Base-Backbone interact. energy: -0.924 local terms energy: -229.259245 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -59.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -664.504758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.504758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.504758 (E_RNA) where: Base-Base interactions energy: -450.926 where: short stacking energy: -198.574 Base-Backbone interact. energy: 0.025 local terms energy: -213.603843 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -50.859 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -55.232 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: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -580.957719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.957719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.957719 (E_RNA) where: Base-Base interactions energy: -374.885 where: short stacking energy: -172.994 Base-Backbone interact. energy: -1.082 local terms energy: -204.990951 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -49.307 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: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -556.919670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.919670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.919670 (E_RNA) where: Base-Base interactions energy: -363.977 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.730 local terms energy: -192.213154 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -40.203 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: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -344.637557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.637557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.637557 (E_RNA) where: Base-Base interactions energy: -186.582 where: short stacking energy: -111.613 Base-Backbone interact. energy: -1.630 local terms energy: -156.424809 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -18.683 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: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -338.618516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.618516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.618516 (E_RNA) where: Base-Base interactions energy: -190.907 where: short stacking energy: -93.160 Base-Backbone interact. energy: -2.086 local terms energy: -145.625196 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -7.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -263.821067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.821067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.821067 (E_RNA) where: Base-Base interactions energy: -134.048 where: short stacking energy: -97.062 Base-Backbone interact. energy: -0.001 local terms energy: -129.772552 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -13.425 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: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -199.086423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.086423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.086423 (E_RNA) where: Base-Base interactions energy: -64.044 where: short stacking energy: -55.345 Base-Backbone interact. energy: 1.829 local terms energy: -136.870693 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: 6.008 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: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -758.219868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.219868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.219868 (E_RNA) where: Base-Base interactions energy: -519.645 where: short stacking energy: -220.756 Base-Backbone interact. energy: 0.188 local terms energy: -238.762330 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -67.150 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: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -734.096676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.096676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.096676 (E_RNA) where: Base-Base interactions energy: -499.146 where: short stacking energy: -217.588 Base-Backbone interact. energy: -2.744 local terms energy: -232.206822 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -63.213 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: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -706.370809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.370809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.370809 (E_RNA) where: Base-Base interactions energy: -481.332 where: short stacking energy: -205.400 Base-Backbone interact. energy: -1.267 local terms energy: -223.771989 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -59.804 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: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -668.029792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.029792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.029792 (E_RNA) where: Base-Base interactions energy: -448.781 where: short stacking energy: -193.591 Base-Backbone interact. energy: -0.717 local terms energy: -218.532338 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -26.050 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: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -593.015389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.015389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.015389 (E_RNA) where: Base-Base interactions energy: -380.916 where: short stacking energy: -175.688 Base-Backbone interact. energy: 0.653 local terms energy: -212.752544 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -47.631 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: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -569.296908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.296908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.296908 (E_RNA) where: Base-Base interactions energy: -370.623 where: short stacking energy: -167.212 Base-Backbone interact. energy: -0.912 local terms energy: -197.761145 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -47.512 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: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -383.182340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.182340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.182340 (E_RNA) where: Base-Base interactions energy: -215.684 where: short stacking energy: -124.050 Base-Backbone interact. energy: -1.765 local terms energy: -165.733775 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -22.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -311.909434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.909434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.909434 (E_RNA) where: Base-Base interactions energy: -185.832 where: short stacking energy: -96.645 Base-Backbone interact. energy: 0.104 local terms energy: -126.180970 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -5.956 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: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -245.823113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.823113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.823113 (E_RNA) where: Base-Base interactions energy: -127.726 where: short stacking energy: -72.721 Base-Backbone interact. energy: 0.182 local terms energy: -118.279195 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: 0.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -196.545872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.545872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.545872 (E_RNA) where: Base-Base interactions energy: -57.748 where: short stacking energy: -49.137 Base-Backbone interact. energy: 1.508 local terms energy: -140.306671 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: 2.320 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: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -779.558741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.558741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.558741 (E_RNA) where: Base-Base interactions energy: -523.971 where: short stacking energy: -231.552 Base-Backbone interact. energy: -0.730 local terms energy: -254.857677 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -52.347 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -70.417 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: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -749.594570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.594570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.594570 (E_RNA) where: Base-Base interactions energy: -510.684 where: short stacking energy: -211.269 Base-Backbone interact. energy: -0.390 local terms energy: -238.521093 where: bonds (distance) C4'-P energy: -48.490 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -62.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -693.822009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.822009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.822009 (E_RNA) where: Base-Base interactions energy: -475.812 where: short stacking energy: -209.823 Base-Backbone interact. energy: -1.488 local terms energy: -216.521722 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -62.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -646.753878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.753878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.753878 (E_RNA) where: Base-Base interactions energy: -449.254 where: short stacking energy: -194.331 Base-Backbone interact. energy: -1.374 local terms energy: -196.126083 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -54.793 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: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -602.196287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.196287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.196287 (E_RNA) where: Base-Base interactions energy: -407.931 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.300 local terms energy: -193.965559 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -42.897 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: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -548.878291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.878291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.878291 (E_RNA) where: Base-Base interactions energy: -355.693 where: short stacking energy: -157.156 Base-Backbone interact. energy: -0.852 local terms energy: -192.333843 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -375.001166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.001166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.001166 (E_RNA) where: Base-Base interactions energy: -229.331 where: short stacking energy: -131.538 Base-Backbone interact. energy: -0.296 local terms energy: -145.374856 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -15.451 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: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -331.925426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.925426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.925426 (E_RNA) where: Base-Base interactions energy: -169.473 where: short stacking energy: -86.418 Base-Backbone interact. energy: -0.818 local terms energy: -161.634636 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -10.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -257.166567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.166567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.166567 (E_RNA) where: Base-Base interactions energy: -113.848 where: short stacking energy: -66.171 Base-Backbone interact. energy: -1.377 local terms energy: -141.941461 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -0.985 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: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -194.789420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.789420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.789420 (E_RNA) where: Base-Base interactions energy: -77.517 where: short stacking energy: -60.010 Base-Backbone interact. energy: -0.136 local terms energy: -117.136500 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: 9.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -770.829165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.829165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.829165 (E_RNA) where: Base-Base interactions energy: -527.221 where: short stacking energy: -242.109 Base-Backbone interact. energy: -1.820 local terms energy: -241.788124 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -74.308 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: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -724.795667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.795667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.795667 (E_RNA) where: Base-Base interactions energy: -496.023 where: short stacking energy: -229.775 Base-Backbone interact. energy: -0.903 local terms energy: -227.869732 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -63.601 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: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -691.001843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.001843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.001843 (E_RNA) where: Base-Base interactions energy: -468.290 where: short stacking energy: -202.854 Base-Backbone interact. energy: -1.349 local terms energy: -221.362953 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -57.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -640.060367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.060367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.060367 (E_RNA) where: Base-Base interactions energy: -442.698 where: short stacking energy: -186.434 Base-Backbone interact. energy: -2.560 local terms energy: -194.802050 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -19.194 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: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -619.925853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.925853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.925853 (E_RNA) where: Base-Base interactions energy: -421.370 where: short stacking energy: -168.141 Base-Backbone interact. energy: -1.650 local terms energy: -196.905487 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -46.168 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: 128 Temperature: 1.150000 Total energy: -545.718880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.718880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.718880 (E_RNA) where: Base-Base interactions energy: -359.246 where: short stacking energy: -157.258 Base-Backbone interact. energy: -1.631 local terms energy: -184.841086 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -40.845 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: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -376.483309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.483309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.483309 (E_RNA) where: Base-Base interactions energy: -215.202 where: short stacking energy: -123.142 Base-Backbone interact. energy: 1.829 local terms energy: -163.110260 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -28.574 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: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -340.720822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.720822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.720822 (E_RNA) where: Base-Base interactions energy: -179.841 where: short stacking energy: -94.405 Base-Backbone interact. energy: 0.303 local terms energy: -161.182732 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -17.865 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: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -214.838560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.838560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.838560 (E_RNA) where: Base-Base interactions energy: -72.756 where: short stacking energy: -56.108 Base-Backbone interact. energy: 2.756 local terms energy: -144.838569 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: 6.499 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: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -203.694457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.694457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.694457 (E_RNA) where: Base-Base interactions energy: -88.819 where: short stacking energy: -60.971 Base-Backbone interact. energy: -0.788 local terms energy: -114.087234 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -16.668 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: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -763.969217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.969217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.969217 (E_RNA) where: Base-Base interactions energy: -503.543 where: short stacking energy: -226.460 Base-Backbone interact. energy: 2.187 local terms energy: -262.613688 where: bonds (distance) C4'-P energy: -47.266 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -53.547 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -73.597 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: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -716.271313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.271313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.271313 (E_RNA) where: Base-Base interactions energy: -487.509 where: short stacking energy: -202.627 Base-Backbone interact. energy: -1.922 local terms energy: -226.840717 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -55.457 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: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -702.872162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.872162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.872162 (E_RNA) where: Base-Base interactions energy: -476.179 where: short stacking energy: -219.110 Base-Backbone interact. energy: -0.974 local terms energy: -225.718562 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -64.638 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: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -646.712470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.712470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.712470 (E_RNA) where: Base-Base interactions energy: -432.063 where: short stacking energy: -180.669 Base-Backbone interact. energy: -1.559 local terms energy: -213.090533 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -53.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -609.799838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.799838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.799838 (E_RNA) where: Base-Base interactions energy: -404.379 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.733 local terms energy: -204.687271 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -514.780149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.780149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.780149 (E_RNA) where: Base-Base interactions energy: -323.195 where: short stacking energy: -148.520 Base-Backbone interact. energy: -1.150 local terms energy: -190.434827 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -32.923 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: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -388.606172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.606172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.606172 (E_RNA) where: Base-Base interactions energy: -206.900 where: short stacking energy: -116.576 Base-Backbone interact. energy: -0.406 local terms energy: -181.299740 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -27.799 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: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -314.256460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.256460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.256460 (E_RNA) where: Base-Base interactions energy: -163.975 where: short stacking energy: -88.631 Base-Backbone interact. energy: 0.768 local terms energy: -151.049343 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: 0.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -220.666589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.666589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.666589 (E_RNA) where: Base-Base interactions energy: -87.743 where: short stacking energy: -74.951 Base-Backbone interact. energy: -0.605 local terms energy: -132.318374 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -26.118 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: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -222.356884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.356884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.356884 (E_RNA) where: Base-Base interactions energy: -98.206 where: short stacking energy: -66.747 Base-Backbone interact. energy: 0.332 local terms energy: -124.482893 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -8.229 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: 130 Temperature: 0.900000 Total energy: -773.265622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.265622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.265622 (E_RNA) where: Base-Base interactions energy: -513.708 where: short stacking energy: -237.083 Base-Backbone interact. energy: -1.536 local terms energy: -258.021451 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -70.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -740.427525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.427525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.427525 (E_RNA) where: Base-Base interactions energy: -505.818 where: short stacking energy: -236.123 Base-Backbone interact. energy: 0.129 local terms energy: -234.738797 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -64.621 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: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -688.280182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.280182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.280182 (E_RNA) where: Base-Base interactions energy: -450.843 where: short stacking energy: -216.516 Base-Backbone interact. energy: -0.886 local terms energy: -236.551173 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -66.594 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: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -597.931458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.931458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.931458 (E_RNA) where: Base-Base interactions energy: -407.352 where: short stacking energy: -166.236 Base-Backbone interact. energy: -1.096 local terms energy: -189.483731 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -619.364725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.364725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.364725 (E_RNA) where: Base-Base interactions energy: -419.676 where: short stacking energy: -163.601 Base-Backbone interact. energy: -0.348 local terms energy: -199.340922 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -38.288 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: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -540.316024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.316024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.316024 (E_RNA) where: Base-Base interactions energy: -353.945 where: short stacking energy: -160.650 Base-Backbone interact. energy: -1.858 local terms energy: -184.513444 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -41.341 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: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -329.005203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.005203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.005203 (E_RNA) where: Base-Base interactions energy: -175.334 where: short stacking energy: -95.890 Base-Backbone interact. energy: -0.885 local terms energy: -152.786720 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -357.829689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.829689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.829689 (E_RNA) where: Base-Base interactions energy: -192.980 where: short stacking energy: -104.522 Base-Backbone interact. energy: 1.242 local terms energy: -166.091567 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -33.176 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: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -217.543778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.543778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.543778 (E_RNA) where: Base-Base interactions energy: -112.336 where: short stacking energy: -64.752 Base-Backbone interact. energy: 2.883 local terms energy: -108.090759 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: 5.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -199.779261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.779261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.779261 (E_RNA) where: Base-Base interactions energy: -72.082 where: short stacking energy: -62.423 Base-Backbone interact. energy: -1.642 local terms energy: -126.054778 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: 12.882 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: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -788.154865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.154865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.154865 (E_RNA) where: Base-Base interactions energy: -532.865 where: short stacking energy: -252.114 Base-Backbone interact. energy: -1.279 local terms energy: -254.010645 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -74.900 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: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -732.706324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.706324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.706324 (E_RNA) where: Base-Base interactions energy: -501.163 where: short stacking energy: -210.659 Base-Backbone interact. energy: 0.503 local terms energy: -232.046726 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -57.999 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: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -681.579974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.579974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.579974 (E_RNA) where: Base-Base interactions energy: -461.449 where: short stacking energy: -202.940 Base-Backbone interact. energy: -0.259 local terms energy: -219.871302 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -58.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -668.434800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.434800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.434800 (E_RNA) where: Base-Base interactions energy: -465.920 where: short stacking energy: -193.124 Base-Backbone interact. energy: -0.551 local terms energy: -201.963860 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -25.011 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: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -596.209661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.209661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.209661 (E_RNA) where: Base-Base interactions energy: -395.305 where: short stacking energy: -168.239 Base-Backbone interact. energy: 2.384 local terms energy: -203.288219 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -578.728776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.728776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.728776 (E_RNA) where: Base-Base interactions energy: -396.824 where: short stacking energy: -191.487 Base-Backbone interact. energy: -0.072 local terms energy: -181.833182 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -47.276 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: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -378.297711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.297711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.297711 (E_RNA) where: Base-Base interactions energy: -225.248 where: short stacking energy: -134.953 Base-Backbone interact. energy: 0.786 local terms energy: -153.835105 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -14.056 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: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -289.687816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.687816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.687816 (E_RNA) where: Base-Base interactions energy: -132.703 where: short stacking energy: -85.564 Base-Backbone interact. energy: 1.619 local terms energy: -158.604085 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -7.975 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: 131 Temperature: 1.300000 Total energy: -318.382332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.382332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.382332 (E_RNA) where: Base-Base interactions energy: -168.273 where: short stacking energy: -86.620 Base-Backbone interact. energy: -1.878 local terms energy: -148.231184 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -9.142 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: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -196.129881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.129881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.129881 (E_RNA) where: Base-Base interactions energy: -64.793 where: short stacking energy: -61.419 Base-Backbone interact. energy: -0.438 local terms energy: -130.898924 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: 1.282 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: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -779.631353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.631353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.631353 (E_RNA) where: Base-Base interactions energy: -528.843 where: short stacking energy: -244.812 Base-Backbone interact. energy: -0.060 local terms energy: -250.727526 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -72.148 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: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -759.969570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.969570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.969570 (E_RNA) where: Base-Base interactions energy: -515.876 where: short stacking energy: -222.827 Base-Backbone interact. energy: 0.800 local terms energy: -244.893143 where: bonds (distance) C4'-P energy: -51.085 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -63.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -695.011253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.011253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.011253 (E_RNA) where: Base-Base interactions energy: -482.760 where: short stacking energy: -208.344 Base-Backbone interact. energy: -1.293 local terms energy: -210.957828 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -56.782 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: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -635.226068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.226068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.226068 (E_RNA) where: Base-Base interactions energy: -421.798 where: short stacking energy: -192.260 Base-Backbone interact. energy: -0.273 local terms energy: -213.154893 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -58.301 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: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -609.526953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.526953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.526953 (E_RNA) where: Base-Base interactions energy: -396.728 where: short stacking energy: -173.156 Base-Backbone interact. energy: 0.073 local terms energy: -212.871947 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -45.232 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: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -586.205908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.205908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.205908 (E_RNA) where: Base-Base interactions energy: -371.712 where: short stacking energy: -160.358 Base-Backbone interact. energy: -1.627 local terms energy: -212.866911 where: bonds (distance) C4'-P energy: -49.818 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -379.573301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.573301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.573301 (E_RNA) where: Base-Base interactions energy: -217.972 where: short stacking energy: -103.270 Base-Backbone interact. energy: -0.909 local terms energy: -160.691970 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -5.952 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: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -268.702704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.702704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.702704 (E_RNA) where: Base-Base interactions energy: -144.966 where: short stacking energy: -79.799 Base-Backbone interact. energy: 0.693 local terms energy: -124.429758 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: 2.097 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: 132 Temperature: 1.300000 Total energy: -319.039705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.039705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.039705 (E_RNA) where: Base-Base interactions energy: -176.443 where: short stacking energy: -83.903 Base-Backbone interact. energy: 0.434 local terms energy: -143.030781 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: 5.282 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: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -210.035855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.035855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.035855 (E_RNA) where: Base-Base interactions energy: -74.590 where: short stacking energy: -71.984 Base-Backbone interact. energy: 0.070 local terms energy: -135.515892 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -4.884 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: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -772.052199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.052199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.052199 (E_RNA) where: Base-Base interactions energy: -524.450 where: short stacking energy: -230.397 Base-Backbone interact. energy: -1.467 local terms energy: -246.135311 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -75.473 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: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -726.678205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.678205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.678205 (E_RNA) where: Base-Base interactions energy: -500.919 where: short stacking energy: -225.652 Base-Backbone interact. energy: -0.950 local terms energy: -224.808607 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -62.413 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: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -706.217632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.217632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.217632 (E_RNA) where: Base-Base interactions energy: -474.515 where: short stacking energy: -212.095 Base-Backbone interact. energy: -0.282 local terms energy: -231.420174 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -64.418 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: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -628.540890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.540890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.540890 (E_RNA) where: Base-Base interactions energy: -418.193 where: short stacking energy: -193.152 Base-Backbone interact. energy: 2.408 local terms energy: -212.756194 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -54.726 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: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -602.083383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.083383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.083383 (E_RNA) where: Base-Base interactions energy: -398.849 where: short stacking energy: -175.980 Base-Backbone interact. energy: 0.220 local terms energy: -203.454801 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -33.864 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: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -571.927102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.927102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.927102 (E_RNA) where: Base-Base interactions energy: -367.036 where: short stacking energy: -166.730 Base-Backbone interact. energy: -2.643 local terms energy: -202.248527 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -34.459 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: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -404.668571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.668571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.668571 (E_RNA) where: Base-Base interactions energy: -246.887 where: short stacking energy: -116.929 Base-Backbone interact. energy: -0.927 local terms energy: -156.854730 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -15.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -307.899365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.899365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.899365 (E_RNA) where: Base-Base interactions energy: -159.513 where: short stacking energy: -99.943 Base-Backbone interact. energy: 1.178 local terms energy: -149.564590 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -20.043 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: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -328.934914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.934914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.934914 (E_RNA) where: Base-Base interactions energy: -185.152 where: short stacking energy: -102.235 Base-Backbone interact. energy: -0.804 local terms energy: -142.978882 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -18.904 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: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -195.716325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.716325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.716325 (E_RNA) where: Base-Base interactions energy: -77.649 where: short stacking energy: -58.077 Base-Backbone interact. energy: 7.789 local terms energy: -125.855843 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: 0.685 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: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -768.356672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.356672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.356672 (E_RNA) where: Base-Base interactions energy: -528.186 where: short stacking energy: -234.881 Base-Backbone interact. energy: -0.748 local terms energy: -239.422179 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -69.453 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: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -738.051009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.051009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.051009 (E_RNA) where: Base-Base interactions energy: -499.603 where: short stacking energy: -205.693 Base-Backbone interact. energy: 0.135 local terms energy: -238.582381 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -52.907 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -62.088 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: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -708.210588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.210588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.210588 (E_RNA) where: Base-Base interactions energy: -485.053 where: short stacking energy: -211.892 Base-Backbone interact. energy: -0.323 local terms energy: -222.834617 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -61.701 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: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -615.274744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.274744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.274744 (E_RNA) where: Base-Base interactions energy: -417.796 where: short stacking energy: -184.878 Base-Backbone interact. energy: -0.737 local terms energy: -196.741529 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -44.515 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: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -609.162670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.162670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.162670 (E_RNA) where: Base-Base interactions energy: -398.282 where: short stacking energy: -167.410 Base-Backbone interact. energy: 0.389 local terms energy: -211.270303 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -46.337 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: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -555.869590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.869590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.869590 (E_RNA) where: Base-Base interactions energy: -380.127 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.291 local terms energy: -175.451120 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -38.810 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: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -385.961323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.961323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.961323 (E_RNA) where: Base-Base interactions energy: -229.165 where: short stacking energy: -102.812 Base-Backbone interact. energy: -0.759 local terms energy: -156.036475 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -16.799 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: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -323.616638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.616638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.616638 (E_RNA) where: Base-Base interactions energy: -163.526 where: short stacking energy: -102.800 Base-Backbone interact. energy: 0.722 local terms energy: -160.813170 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -23.725 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: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -276.235048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.235048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.235048 (E_RNA) where: Base-Base interactions energy: -146.484 where: short stacking energy: -76.288 Base-Backbone interact. energy: -0.621 local terms energy: -129.129850 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -2.869 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: 134 Temperature: 1.350000 Total energy: -196.506628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.506628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.506628 (E_RNA) where: Base-Base interactions energy: -72.514 where: short stacking energy: -59.876 Base-Backbone interact. energy: 0.777 local terms energy: -124.769538 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: 2.280 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: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -764.774814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.774814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.774814 (E_RNA) where: Base-Base interactions energy: -524.348 where: short stacking energy: -239.935 Base-Backbone interact. energy: -0.564 local terms energy: -239.863297 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -67.262 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: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -733.605068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.605068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.605068 (E_RNA) where: Base-Base interactions energy: -514.821 where: short stacking energy: -225.588 Base-Backbone interact. energy: -0.953 local terms energy: -217.831258 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -59.952 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: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -729.899902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.899902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.899902 (E_RNA) where: Base-Base interactions energy: -501.076 where: short stacking energy: -210.545 Base-Backbone interact. energy: -0.432 local terms energy: -228.391794 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -57.507 flat angles P-C4'-P energy: -25.805 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: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -607.936873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.936873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.936873 (E_RNA) where: Base-Base interactions energy: -399.077 where: short stacking energy: -170.522 Base-Backbone interact. energy: 5.305 local terms energy: -214.165404 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -42.081 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: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -619.296799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.296799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.296799 (E_RNA) where: Base-Base interactions energy: -421.153 where: short stacking energy: -173.964 Base-Backbone interact. energy: -1.970 local terms energy: -196.173850 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -555.607751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.607751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.607751 (E_RNA) where: Base-Base interactions energy: -353.928 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.222 local terms energy: -201.457364 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -39.784 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: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -391.117214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.117214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.117214 (E_RNA) where: Base-Base interactions energy: -222.374 where: short stacking energy: -118.936 Base-Backbone interact. energy: -0.991 local terms energy: -167.751522 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -21.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -261.422942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.422942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.422942 (E_RNA) where: Base-Base interactions energy: -123.612 where: short stacking energy: -73.349 Base-Backbone interact. energy: -0.999 local terms energy: -136.811746 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: 2.031 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: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -286.525189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.525189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.525189 (E_RNA) where: Base-Base interactions energy: -144.778 where: short stacking energy: -93.817 Base-Backbone interact. energy: 0.038 local terms energy: -141.785053 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -9.300 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: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -197.981673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.981673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.981673 (E_RNA) where: Base-Base interactions energy: -70.175 where: short stacking energy: -59.749 Base-Backbone interact. energy: 0.214 local terms energy: -128.020413 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -35.997 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: 6.474 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: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -757.734460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.734460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.734460 (E_RNA) where: Base-Base interactions energy: -511.406 where: short stacking energy: -231.706 Base-Backbone interact. energy: -1.936 local terms energy: -244.392521 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -71.530 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: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -734.717853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.717853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.717853 (E_RNA) where: Base-Base interactions energy: -501.241 where: short stacking energy: -220.322 Base-Backbone interact. energy: -0.688 local terms energy: -232.788724 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -60.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -715.466061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.466061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.466061 (E_RNA) where: Base-Base interactions energy: -479.859 where: short stacking energy: -209.738 Base-Backbone interact. energy: -0.865 local terms energy: -234.742195 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -66.088 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: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -669.466656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.466656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.466656 (E_RNA) where: Base-Base interactions energy: -437.893 where: short stacking energy: -201.459 Base-Backbone interact. energy: -1.259 local terms energy: -230.314074 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -59.684 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: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -616.187522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.187522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.187522 (E_RNA) where: Base-Base interactions energy: -410.274 where: short stacking energy: -192.258 Base-Backbone interact. energy: 4.243 local terms energy: -210.156721 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -54.992 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: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -522.110129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.110129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.110129 (E_RNA) where: Base-Base interactions energy: -346.008 where: short stacking energy: -161.557 Base-Backbone interact. energy: -1.502 local terms energy: -174.600050 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -42.929 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: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -344.210104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.210104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.210104 (E_RNA) where: Base-Base interactions energy: -187.743 where: short stacking energy: -86.415 Base-Backbone interact. energy: -1.707 local terms energy: -154.759340 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -12.300 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: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -231.171148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.171148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.171148 (E_RNA) where: Base-Base interactions energy: -84.819 where: short stacking energy: -79.996 Base-Backbone interact. energy: 1.074 local terms energy: -147.426135 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: 3.449 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: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -308.679239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.679239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.679239 (E_RNA) where: Base-Base interactions energy: -153.179 where: short stacking energy: -85.950 Base-Backbone interact. energy: 3.901 local terms energy: -159.401512 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -11.497 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: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -205.840460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.840460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.840460 (E_RNA) where: Base-Base interactions energy: -78.240 where: short stacking energy: -59.147 Base-Backbone interact. energy: 2.330 local terms energy: -129.930402 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -11.727 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: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -780.822374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.822374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.822374 (E_RNA) where: Base-Base interactions energy: -523.456 where: short stacking energy: -232.130 Base-Backbone interact. energy: -0.055 local terms energy: -257.311784 where: bonds (distance) C4'-P energy: -51.444 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -74.300 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: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -747.079472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.079472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.079472 (E_RNA) where: Base-Base interactions energy: -514.620 where: short stacking energy: -209.296 Base-Backbone interact. energy: -1.704 local terms energy: -230.755306 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -60.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -707.523347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.523347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.523347 (E_RNA) where: Base-Base interactions energy: -496.619 where: short stacking energy: -214.364 Base-Backbone interact. energy: -0.446 local terms energy: -210.458132 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -59.955 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: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -707.225992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.225992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.225992 (E_RNA) where: Base-Base interactions energy: -485.859 where: short stacking energy: -210.275 Base-Backbone interact. energy: -1.193 local terms energy: -220.173979 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -63.674 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: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -601.003513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.003513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.003513 (E_RNA) where: Base-Base interactions energy: -400.195 where: short stacking energy: -171.429 Base-Backbone interact. energy: -0.534 local terms energy: -200.274442 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -42.186 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: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -513.181159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.181159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.181159 (E_RNA) where: Base-Base interactions energy: -339.408 where: short stacking energy: -133.890 Base-Backbone interact. energy: 3.489 local terms energy: -177.261894 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -19.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -326.943695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.943695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.943695 (E_RNA) where: Base-Base interactions energy: -168.702 where: short stacking energy: -105.607 Base-Backbone interact. energy: 3.517 local terms energy: -161.758376 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -13.951 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: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -279.695038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.695038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.695038 (E_RNA) where: Base-Base interactions energy: -129.911 where: short stacking energy: -92.697 Base-Backbone interact. energy: -1.266 local terms energy: -148.518460 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -218.400916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.400916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.400916 (E_RNA) where: Base-Base interactions energy: -98.872 where: short stacking energy: -76.691 Base-Backbone interact. energy: -1.045 local terms energy: -118.483736 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -3.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -220.314843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.314843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.314843 (E_RNA) where: Base-Base interactions energy: -82.268 where: short stacking energy: -61.532 Base-Backbone interact. energy: -0.604 local terms energy: -137.442324 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -52.001 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -3.369 tors. eta vs tors. theta energy: 1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -777.991705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.991705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.991705 (E_RNA) where: Base-Base interactions energy: -534.630 where: short stacking energy: -233.476 Base-Backbone interact. energy: -2.222 local terms energy: -241.139098 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -64.364 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: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -741.525271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.525271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.525271 (E_RNA) where: Base-Base interactions energy: -506.131 where: short stacking energy: -217.624 Base-Backbone interact. energy: -1.102 local terms energy: -234.292526 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -69.293 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: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -725.568642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.568642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.568642 (E_RNA) where: Base-Base interactions energy: -494.882 where: short stacking energy: -211.700 Base-Backbone interact. energy: -0.496 local terms energy: -230.191224 where: bonds (distance) C4'-P energy: -53.060 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -31.193 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: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -657.043400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.043400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.043400 (E_RNA) where: Base-Base interactions energy: -437.325 where: short stacking energy: -202.396 Base-Backbone interact. energy: -1.845 local terms energy: -217.873583 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -55.876 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: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -618.964772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.964772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.964772 (E_RNA) where: Base-Base interactions energy: -412.412 where: short stacking energy: -161.605 Base-Backbone interact. energy: -1.403 local terms energy: -205.149585 where: bonds (distance) C4'-P energy: -49.885 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -43.012 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: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -520.950620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.950620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.950620 (E_RNA) where: Base-Base interactions energy: -354.539 where: short stacking energy: -158.624 Base-Backbone interact. energy: 4.132 local terms energy: -170.543332 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -400.410905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.410905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.410905 (E_RNA) where: Base-Base interactions energy: -226.890 where: short stacking energy: -122.818 Base-Backbone interact. energy: -0.560 local terms energy: -172.960904 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -31.545 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: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -327.837024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.837024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.837024 (E_RNA) where: Base-Base interactions energy: -158.123 where: short stacking energy: -108.628 Base-Backbone interact. energy: -0.624 local terms energy: -169.090810 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -21.331 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: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -243.800652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.800652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.800652 (E_RNA) where: Base-Base interactions energy: -115.664 where: short stacking energy: -83.533 Base-Backbone interact. energy: 2.107 local terms energy: -130.242973 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: 3.467 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: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -240.905177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.905177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.905177 (E_RNA) where: Base-Base interactions energy: -119.509 where: short stacking energy: -81.938 Base-Backbone interact. energy: -1.974 local terms energy: -119.422008 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: 5.593 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: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -758.084386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.084386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.084386 (E_RNA) where: Base-Base interactions energy: -514.927 where: short stacking energy: -242.810 Base-Backbone interact. energy: -1.942 local terms energy: -241.214957 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -56.837 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -63.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -750.284989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.284989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.284989 (E_RNA) where: Base-Base interactions energy: -510.417 where: short stacking energy: -231.929 Base-Backbone interact. energy: -0.148 local terms energy: -239.720501 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -73.157 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: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -704.645549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.645549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.645549 (E_RNA) where: Base-Base interactions energy: -482.626 where: short stacking energy: -203.363 Base-Backbone interact. energy: -0.543 local terms energy: -221.477484 where: bonds (distance) C4'-P energy: -50.597 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -56.680 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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -654.861776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.861776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.861776 (E_RNA) where: Base-Base interactions energy: -433.012 where: short stacking energy: -183.061 Base-Backbone interact. energy: -2.030 local terms energy: -219.820070 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -54.098 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: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -618.919216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.919216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.919216 (E_RNA) where: Base-Base interactions energy: -402.674 where: short stacking energy: -182.712 Base-Backbone interact. energy: -0.306 local terms energy: -215.939553 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -49.347 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: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -503.130373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.130373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.130373 (E_RNA) where: Base-Base interactions energy: -332.709 where: short stacking energy: -149.940 Base-Backbone interact. energy: -0.776 local terms energy: -169.645270 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -30.060 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: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -410.224283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.224283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.224283 (E_RNA) where: Base-Base interactions energy: -258.650 where: short stacking energy: -119.431 Base-Backbone interact. energy: -2.239 local terms energy: -149.335537 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -12.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -316.684848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.684848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.684848 (E_RNA) where: Base-Base interactions energy: -173.762 where: short stacking energy: -95.994 Base-Backbone interact. energy: 0.288 local terms energy: -143.211312 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -7.633 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: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -244.108652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.108652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.108652 (E_RNA) where: Base-Base interactions energy: -107.955 where: short stacking energy: -79.749 Base-Backbone interact. energy: -0.030 local terms energy: -136.123450 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -4.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -202.452337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.452337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.452337 (E_RNA) where: Base-Base interactions energy: -64.827 where: short stacking energy: -58.847 Base-Backbone interact. energy: -0.486 local terms energy: -137.139557 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: 3.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -741.561792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.561792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.561792 (E_RNA) where: Base-Base interactions energy: -489.248 where: short stacking energy: -213.239 Base-Backbone interact. energy: -3.416 local terms energy: -248.897704 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -62.422 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: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -734.123982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.123982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.123982 (E_RNA) where: Base-Base interactions energy: -499.571 where: short stacking energy: -219.984 Base-Backbone interact. energy: -0.650 local terms energy: -233.903764 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -60.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -716.137904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.137904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.137904 (E_RNA) where: Base-Base interactions energy: -474.404 where: short stacking energy: -224.550 Base-Backbone interact. energy: 0.077 local terms energy: -241.811287 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -68.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -695.478826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.478826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.478826 (E_RNA) where: Base-Base interactions energy: -486.601 where: short stacking energy: -216.863 Base-Backbone interact. energy: -1.033 local terms energy: -207.844441 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -57.628 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: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -611.592000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.592000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.592000 (E_RNA) where: Base-Base interactions energy: -410.791 where: short stacking energy: -179.006 Base-Backbone interact. energy: 0.643 local terms energy: -201.444340 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -50.046 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: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -514.350044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.350044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.350044 (E_RNA) where: Base-Base interactions energy: -331.692 where: short stacking energy: -141.839 Base-Backbone interact. energy: -1.629 local terms energy: -181.029699 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -26.783 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: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -403.213001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.213001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.213001 (E_RNA) where: Base-Base interactions energy: -241.549 where: short stacking energy: -124.322 Base-Backbone interact. energy: -2.445 local terms energy: -159.218234 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -20.017 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: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -370.706267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.706267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.706267 (E_RNA) where: Base-Base interactions energy: -218.988 where: short stacking energy: -99.103 Base-Backbone interact. energy: -0.848 local terms energy: -150.870220 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -7.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -221.105974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.105974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.105974 (E_RNA) where: Base-Base interactions energy: -91.757 where: short stacking energy: -78.739 Base-Backbone interact. energy: 0.304 local terms energy: -129.652656 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -5.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -194.813606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.813606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.813606 (E_RNA) where: Base-Base interactions energy: -64.882 where: short stacking energy: -47.360 Base-Backbone interact. energy: 1.100 local terms energy: -131.032224 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: 10.524 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: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -779.727842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.727842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.727842 (E_RNA) where: Base-Base interactions energy: -531.443 where: short stacking energy: -224.881 Base-Backbone interact. energy: -0.315 local terms energy: -247.970119 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -70.368 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: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -746.534449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.534449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.534449 (E_RNA) where: Base-Base interactions energy: -501.508 where: short stacking energy: -226.881 Base-Backbone interact. energy: -1.416 local terms energy: -243.610874 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -67.837 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: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -723.047887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.047887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.047887 (E_RNA) where: Base-Base interactions energy: -498.768 where: short stacking energy: -213.187 Base-Backbone interact. energy: -0.604 local terms energy: -223.675494 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -64.388 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: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -674.001007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.001007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.001007 (E_RNA) where: Base-Base interactions energy: -453.694 where: short stacking energy: -190.154 Base-Backbone interact. energy: -0.824 local terms energy: -219.482418 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -52.799 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: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -622.625698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.625698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.625698 (E_RNA) where: Base-Base interactions energy: -408.113 where: short stacking energy: -189.066 Base-Backbone interact. energy: -2.029 local terms energy: -212.483870 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -53.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -497.437910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.437910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.437910 (E_RNA) where: Base-Base interactions energy: -333.413 where: short stacking energy: -134.879 Base-Backbone interact. energy: -0.913 local terms energy: -163.112662 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -25.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -364.709973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.709973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.709973 (E_RNA) where: Base-Base interactions energy: -203.816 where: short stacking energy: -100.934 Base-Backbone interact. energy: -1.448 local terms energy: -159.445742 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -18.197 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: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -354.469641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.469641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.469641 (E_RNA) where: Base-Base interactions energy: -203.426 where: short stacking energy: -104.331 Base-Backbone interact. energy: 1.843 local terms energy: -152.887006 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -15.129 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: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -235.522222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.522222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.522222 (E_RNA) where: Base-Base interactions energy: -107.574 where: short stacking energy: -90.905 Base-Backbone interact. energy: 1.527 local terms energy: -129.475593 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -0.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -205.373761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.373761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.373761 (E_RNA) where: Base-Base interactions energy: -72.848 where: short stacking energy: -63.864 Base-Backbone interact. energy: 4.361 local terms energy: -136.886252 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: 2.174 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: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -791.330571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.330571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.330571 (E_RNA) where: Base-Base interactions energy: -551.427 where: short stacking energy: -234.789 Base-Backbone interact. energy: 0.135 local terms energy: -240.039166 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -57.713 flat angles P-C4'-P energy: -35.267 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: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -744.160824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.160824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.160824 (E_RNA) where: Base-Base interactions energy: -503.420 where: short stacking energy: -223.193 Base-Backbone interact. energy: -1.213 local terms energy: -239.527882 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -53.457 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -71.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -729.879295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.879295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.879295 (E_RNA) where: Base-Base interactions energy: -497.635 where: short stacking energy: -228.617 Base-Backbone interact. energy: 2.274 local terms energy: -234.517870 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -66.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -660.318232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.318232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.318232 (E_RNA) where: Base-Base interactions energy: -439.273 where: short stacking energy: -198.369 Base-Backbone interact. energy: -0.626 local terms energy: -220.418659 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -28.549 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: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -567.259734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.259734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.259734 (E_RNA) where: Base-Base interactions energy: -375.601 where: short stacking energy: -181.431 Base-Backbone interact. energy: -1.094 local terms energy: -190.564126 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -497.502087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.502087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.502087 (E_RNA) where: Base-Base interactions energy: -312.366 where: short stacking energy: -155.661 Base-Backbone interact. energy: -0.595 local terms energy: -184.541279 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -36.468 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: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -349.047560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.047560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.047560 (E_RNA) where: Base-Base interactions energy: -196.234 where: short stacking energy: -94.239 Base-Backbone interact. energy: -0.246 local terms energy: -152.567919 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -13.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -434.055365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.055365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.055365 (E_RNA) where: Base-Base interactions energy: -271.212 where: short stacking energy: -123.711 Base-Backbone interact. energy: -3.498 local terms energy: -159.345665 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -20.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -226.549884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.549884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.549884 (E_RNA) where: Base-Base interactions energy: -90.980 where: short stacking energy: -61.057 Base-Backbone interact. energy: -1.005 local terms energy: -134.565044 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -4.893 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: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -202.034940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.034940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.034940 (E_RNA) where: Base-Base interactions energy: -67.133 where: short stacking energy: -54.210 Base-Backbone interact. energy: -2.418 local terms energy: -132.483574 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -0.192 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: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -785.578562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.578562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.578562 (E_RNA) where: Base-Base interactions energy: -541.328 where: short stacking energy: -236.444 Base-Backbone interact. energy: -0.945 local terms energy: -243.305964 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -70.900 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: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -751.707146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.707146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.707146 (E_RNA) where: Base-Base interactions energy: -499.386 where: short stacking energy: -232.231 Base-Backbone interact. energy: 1.714 local terms energy: -254.034523 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -70.455 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: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -720.446356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.446356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.446356 (E_RNA) where: Base-Base interactions energy: -487.934 where: short stacking energy: -209.867 Base-Backbone interact. energy: -0.386 local terms energy: -232.125892 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -27.953 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: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -610.971391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.971391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.971391 (E_RNA) where: Base-Base interactions energy: -414.368 where: short stacking energy: -189.532 Base-Backbone interact. energy: -0.960 local terms energy: -195.642701 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -51.406 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: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -577.826905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.826905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.826905 (E_RNA) where: Base-Base interactions energy: -372.798 where: short stacking energy: -175.998 Base-Backbone interact. energy: 0.324 local terms energy: -205.352907 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -525.225117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.225117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.225117 (E_RNA) where: Base-Base interactions energy: -344.224 where: short stacking energy: -158.995 Base-Backbone interact. energy: -0.209 local terms energy: -180.792234 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -35.885 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: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -378.213111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.213111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.213111 (E_RNA) where: Base-Base interactions energy: -204.749 where: short stacking energy: -117.264 Base-Backbone interact. energy: -1.053 local terms energy: -172.411295 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -44.692 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -13.389 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: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -420.924240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.924240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.924240 (E_RNA) where: Base-Base interactions energy: -253.508 where: short stacking energy: -110.130 Base-Backbone interact. energy: -0.044 local terms energy: -167.371739 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -18.637 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: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -241.405466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.405466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.405466 (E_RNA) where: Base-Base interactions energy: -101.621 where: short stacking energy: -96.949 Base-Backbone interact. energy: 2.335 local terms energy: -142.120406 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -10.769 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: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -185.642853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.642853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.642853 (E_RNA) where: Base-Base interactions energy: -65.485 where: short stacking energy: -63.370 Base-Backbone interact. energy: -1.167 local terms energy: -118.990781 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -2.101 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: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -789.818156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.818156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.818156 (E_RNA) where: Base-Base interactions energy: -545.658 where: short stacking energy: -248.022 Base-Backbone interact. energy: -0.855 local terms energy: -243.304620 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -73.229 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: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -749.259410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.259410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.259410 (E_RNA) where: Base-Base interactions energy: -511.184 where: short stacking energy: -213.180 Base-Backbone interact. energy: -1.159 local terms energy: -236.916045 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -66.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -696.223292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.223292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.223292 (E_RNA) where: Base-Base interactions energy: -467.012 where: short stacking energy: -200.409 Base-Backbone interact. energy: -0.963 local terms energy: -228.248011 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -56.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -615.286977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.286977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.286977 (E_RNA) where: Base-Base interactions energy: -396.098 where: short stacking energy: -181.673 Base-Backbone interact. energy: -0.770 local terms energy: -218.419381 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -51.504 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: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -559.755093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.755093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.755093 (E_RNA) where: Base-Base interactions energy: -365.049 where: short stacking energy: -175.248 Base-Backbone interact. energy: 0.522 local terms energy: -195.228349 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -34.134 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: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -547.606458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.606458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.606458 (E_RNA) where: Base-Base interactions energy: -369.649 where: short stacking energy: -151.670 Base-Backbone interact. energy: 1.797 local terms energy: -179.754832 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -38.468 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: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -436.554308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.554308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.554308 (E_RNA) where: Base-Base interactions energy: -265.045 where: short stacking energy: -128.283 Base-Backbone interact. energy: -2.085 local terms energy: -169.424650 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -24.300 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: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -384.795300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.795300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.795300 (E_RNA) where: Base-Base interactions energy: -218.247 where: short stacking energy: -111.704 Base-Backbone interact. energy: 0.569 local terms energy: -167.117090 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -238.604837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.604837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.604837 (E_RNA) where: Base-Base interactions energy: -90.405 where: short stacking energy: -89.241 Base-Backbone interact. energy: 0.047 local terms energy: -148.246998 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -14.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -219.131557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.131557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.131557 (E_RNA) where: Base-Base interactions energy: -98.067 where: short stacking energy: -77.000 Base-Backbone interact. energy: 0.681 local terms energy: -121.745292 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -3.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -788.488715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.488715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.488715 (E_RNA) where: Base-Base interactions energy: -536.702 where: short stacking energy: -255.349 Base-Backbone interact. energy: -0.692 local terms energy: -251.095439 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -78.095 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: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -735.861670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.861670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.861670 (E_RNA) where: Base-Base interactions energy: -487.136 where: short stacking energy: -222.134 Base-Backbone interact. energy: -1.051 local terms energy: -247.674507 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -68.854 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: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -703.630868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.630868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.630868 (E_RNA) where: Base-Base interactions energy: -458.965 where: short stacking energy: -199.944 Base-Backbone interact. energy: -1.058 local terms energy: -243.608143 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -59.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -675.451763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.451763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.451763 (E_RNA) where: Base-Base interactions energy: -456.992 where: short stacking energy: -202.891 Base-Backbone interact. energy: -0.420 local terms energy: -218.039447 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -57.573 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: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -552.772801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.772801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.772801 (E_RNA) where: Base-Base interactions energy: -372.398 where: short stacking energy: -169.774 Base-Backbone interact. energy: -1.436 local terms energy: -178.939068 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -32.430 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: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -542.567294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.567294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.567294 (E_RNA) where: Base-Base interactions energy: -358.938 where: short stacking energy: -151.775 Base-Backbone interact. energy: -1.103 local terms energy: -182.526686 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -35.598 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: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -446.100445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.100445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.100445 (E_RNA) where: Base-Base interactions energy: -263.435 where: short stacking energy: -107.028 Base-Backbone interact. energy: 0.041 local terms energy: -182.706819 where: bonds (distance) C4'-P energy: -50.213 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -24.401 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: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -362.326537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.326537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.326537 (E_RNA) where: Base-Base interactions energy: -204.167 where: short stacking energy: -85.985 Base-Backbone interact. energy: -2.321 local terms energy: -155.838499 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -11.533 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: 145 Temperature: 1.300000 Total energy: -213.892837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.892837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.892837 (E_RNA) where: Base-Base interactions energy: -77.173 where: short stacking energy: -67.215 Base-Backbone interact. energy: -0.416 local terms energy: -136.303996 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -2.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -197.188998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.188998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.188998 (E_RNA) where: Base-Base interactions energy: -64.566 where: short stacking energy: -58.358 Base-Backbone interact. energy: 0.347 local terms energy: -132.970261 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: 1.935 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: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -796.833749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.833749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.833749 (E_RNA) where: Base-Base interactions energy: -539.822 where: short stacking energy: -250.737 Base-Backbone interact. energy: -0.117 local terms energy: -256.894865 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -40.058 tors. eta vs tors. theta energy: -78.091 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: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -731.501816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.501816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.501816 (E_RNA) where: Base-Base interactions energy: -487.521 where: short stacking energy: -210.688 Base-Backbone interact. energy: -0.597 local terms energy: -243.383791 where: bonds (distance) C4'-P energy: -49.292 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -65.697 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: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -723.652346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.652346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.652346 (E_RNA) where: Base-Base interactions energy: -494.323 where: short stacking energy: -202.184 Base-Backbone interact. energy: 0.185 local terms energy: -229.514800 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -56.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -679.309762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.309762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.309762 (E_RNA) where: Base-Base interactions energy: -456.250 where: short stacking energy: -193.335 Base-Backbone interact. energy: -0.601 local terms energy: -222.458277 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -54.067 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: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -551.179780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.179780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.179780 (E_RNA) where: Base-Base interactions energy: -372.474 where: short stacking energy: -166.213 Base-Backbone interact. energy: -2.175 local terms energy: -176.530533 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -34.508 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: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -562.981998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.981998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.981998 (E_RNA) where: Base-Base interactions energy: -368.220 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.831 local terms energy: -193.931210 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -407.143680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.143680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.143680 (E_RNA) where: Base-Base interactions energy: -255.593 where: short stacking energy: -131.824 Base-Backbone interact. energy: 1.562 local terms energy: -153.113368 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -25.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -384.560061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.560061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.560061 (E_RNA) where: Base-Base interactions energy: -217.100 where: short stacking energy: -117.661 Base-Backbone interact. energy: -1.295 local terms energy: -166.165254 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -28.470 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: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -204.493345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.493345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.493345 (E_RNA) where: Base-Base interactions energy: -74.948 where: short stacking energy: -65.764 Base-Backbone interact. energy: -0.669 local terms energy: -128.876353 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -4.448 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: 146 Temperature: 1.350000 Total energy: -200.722790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.722790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.722790 (E_RNA) where: Base-Base interactions energy: -91.803 where: short stacking energy: -87.743 Base-Backbone interact. energy: -0.564 local terms energy: -108.355270 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -17.978 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: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -801.692504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.692504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.692504 (E_RNA) where: Base-Base interactions energy: -544.815 where: short stacking energy: -262.894 Base-Backbone interact. energy: -0.512 local terms energy: -256.365492 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -78.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -714.952320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.952320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.952320 (E_RNA) where: Base-Base interactions energy: -501.084 where: short stacking energy: -208.101 Base-Backbone interact. energy: -1.528 local terms energy: -212.339752 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -53.190 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: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -722.808720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.808720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.808720 (E_RNA) where: Base-Base interactions energy: -484.790 where: short stacking energy: -214.015 Base-Backbone interact. energy: -2.264 local terms energy: -235.754593 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -63.226 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: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -671.654191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.654191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.654191 (E_RNA) where: Base-Base interactions energy: -473.667 where: short stacking energy: -193.443 Base-Backbone interact. energy: -0.820 local terms energy: -197.167516 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -51.624 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: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -549.260323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.260323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.260323 (E_RNA) where: Base-Base interactions energy: -361.842 where: short stacking energy: -160.074 Base-Backbone interact. energy: -1.944 local terms energy: -185.474479 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -40.384 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: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -577.741948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.741948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.741948 (E_RNA) where: Base-Base interactions energy: -385.952 where: short stacking energy: -174.076 Base-Backbone interact. energy: 0.878 local terms energy: -192.668715 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -44.527 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: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -399.930765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.930765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.930765 (E_RNA) where: Base-Base interactions energy: -225.806 where: short stacking energy: -121.413 Base-Backbone interact. energy: -1.054 local terms energy: -173.071093 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -23.336 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: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -398.929235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.929235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.929235 (E_RNA) where: Base-Base interactions energy: -236.235 where: short stacking energy: -113.345 Base-Backbone interact. energy: -0.548 local terms energy: -162.145698 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -214.641460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.641460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.641460 (E_RNA) where: Base-Base interactions energy: -84.479 where: short stacking energy: -71.928 Base-Backbone interact. energy: -0.471 local terms energy: -129.691551 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -1.546 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: 147 Temperature: 1.350000 Total energy: -214.184712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.184712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.184712 (E_RNA) where: Base-Base interactions energy: -86.835 where: short stacking energy: -68.881 Base-Backbone interact. energy: -0.066 local terms energy: -127.284400 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -7.942 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: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -810.567646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.567646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.567646 (E_RNA) where: Base-Base interactions energy: -559.227 where: short stacking energy: -248.283 Base-Backbone interact. energy: -1.664 local terms energy: -249.676443 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -77.626 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: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -738.675629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.675629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.675629 (E_RNA) where: Base-Base interactions energy: -506.516 where: short stacking energy: -219.882 Base-Backbone interact. energy: -0.193 local terms energy: -231.967135 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -51.091 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -61.768 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: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -698.862753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.862753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.862753 (E_RNA) where: Base-Base interactions energy: -476.492 where: short stacking energy: -190.097 Base-Backbone interact. energy: 0.247 local terms energy: -222.617598 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -32.252 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: 148 Temperature: 1.050000 Total energy: -647.727340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.727340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.727340 (E_RNA) where: Base-Base interactions energy: -431.515 where: short stacking energy: -191.708 Base-Backbone interact. energy: -1.113 local terms energy: -215.099694 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -34.392 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: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -584.564139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.564139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.564139 (E_RNA) where: Base-Base interactions energy: -390.056 where: short stacking energy: -169.281 Base-Backbone interact. energy: -2.232 local terms energy: -192.276644 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -42.575 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: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -583.546816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.546816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.546816 (E_RNA) where: Base-Base interactions energy: -387.478 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.792 local terms energy: -195.276846 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -381.177101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.177101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.177101 (E_RNA) where: Base-Base interactions energy: -220.617 where: short stacking energy: -108.182 Base-Backbone interact. energy: 1.409 local terms energy: -161.969194 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -16.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -334.297575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.297575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.297575 (E_RNA) where: Base-Base interactions energy: -176.594 where: short stacking energy: -79.183 Base-Backbone interact. energy: -1.981 local terms energy: -155.722722 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -13.331 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: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -230.554557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.554557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.554557 (E_RNA) where: Base-Base interactions energy: -95.438 where: short stacking energy: -94.053 Base-Backbone interact. energy: 1.271 local terms energy: -136.387269 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -16.029 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: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -216.450151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.450151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.450151 (E_RNA) where: Base-Base interactions energy: -84.867 where: short stacking energy: -58.283 Base-Backbone interact. energy: -1.898 local terms energy: -129.684750 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: 2.264 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: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -802.602590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.602590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.602590 (E_RNA) where: Base-Base interactions energy: -544.649 where: short stacking energy: -247.013 Base-Backbone interact. energy: -0.373 local terms energy: -257.580700 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -76.533 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: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -728.692869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.692869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.692869 (E_RNA) where: Base-Base interactions energy: -492.403 where: short stacking energy: -215.407 Base-Backbone interact. energy: -0.809 local terms energy: -235.480050 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -28.613 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: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -702.336809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.336809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.336809 (E_RNA) where: Base-Base interactions energy: -485.765 where: short stacking energy: -214.028 Base-Backbone interact. energy: -0.438 local terms energy: -216.133787 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -63.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -633.111971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.111971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.111971 (E_RNA) where: Base-Base interactions energy: -424.944 where: short stacking energy: -178.306 Base-Backbone interact. energy: -0.518 local terms energy: -207.650501 where: bonds (distance) C4'-P energy: -50.965 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -43.552 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: 149 Temperature: 1.100000 Total energy: -569.643431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.643431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.643431 (E_RNA) where: Base-Base interactions energy: -379.513 where: short stacking energy: -168.539 Base-Backbone interact. energy: -1.969 local terms energy: -188.161417 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -38.817 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: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -533.588055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.588055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.588055 (E_RNA) where: Base-Base interactions energy: -344.939 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.333 local terms energy: -188.315905 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -47.292 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: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -380.326194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.326194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.326194 (E_RNA) where: Base-Base interactions energy: -212.681 where: short stacking energy: -105.889 Base-Backbone interact. energy: -1.538 local terms energy: -166.107689 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -15.775 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: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -299.121242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.121242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.121242 (E_RNA) where: Base-Base interactions energy: -132.890 where: short stacking energy: -79.288 Base-Backbone interact. energy: -1.870 local terms energy: -164.361306 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -8.387 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: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -228.443867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.443867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.443867 (E_RNA) where: Base-Base interactions energy: -76.763 where: short stacking energy: -68.570 Base-Backbone interact. energy: 0.094 local terms energy: -151.774147 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -6.673 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: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -203.167104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.167104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.167104 (E_RNA) where: Base-Base interactions energy: -72.743 where: short stacking energy: -69.141 Base-Backbone interact. energy: -0.108 local terms energy: -130.316668 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -3.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -802.634394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.634394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.634394 (E_RNA) where: Base-Base interactions energy: -562.041 where: short stacking energy: -251.300 Base-Backbone interact. energy: -0.091 local terms energy: -240.501953 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -75.669 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: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -718.724253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.724253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.724253 (E_RNA) where: Base-Base interactions energy: -494.878 where: short stacking energy: -207.277 Base-Backbone interact. energy: -1.092 local terms energy: -222.754666 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -60.430 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: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -696.582388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.582388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.582388 (E_RNA) where: Base-Base interactions energy: -470.744 where: short stacking energy: -214.654 Base-Backbone interact. energy: -0.805 local terms energy: -225.033159 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -66.374 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: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -658.857942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.857942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.857942 (E_RNA) where: Base-Base interactions energy: -456.276 where: short stacking energy: -195.051 Base-Backbone interact. energy: -1.022 local terms energy: -201.560130 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -54.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -581.166594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.166594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.166594 (E_RNA) where: Base-Base interactions energy: -382.387 where: short stacking energy: -168.102 Base-Backbone interact. energy: -1.288 local terms energy: -197.491260 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -34.994 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: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -545.072497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.072497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.072497 (E_RNA) where: Base-Base interactions energy: -356.661 where: short stacking energy: -166.263 Base-Backbone interact. energy: 2.550 local terms energy: -190.960769 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -43.293 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: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -374.041332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.041332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.041332 (E_RNA) where: Base-Base interactions energy: -219.932 where: short stacking energy: -115.214 Base-Backbone interact. energy: -5.080 local terms energy: -149.028883 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -15.760 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: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -282.140192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.140192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.140192 (E_RNA) where: Base-Base interactions energy: -150.609 where: short stacking energy: -85.640 Base-Backbone interact. energy: -0.687 local terms energy: -130.843527 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -2.919 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: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -218.130997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.130997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.130997 (E_RNA) where: Base-Base interactions energy: -73.344 where: short stacking energy: -68.971 Base-Backbone interact. energy: 1.732 local terms energy: -146.519634 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -18.577 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: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -200.880221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.880221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.880221 (E_RNA) where: Base-Base interactions energy: -82.415 where: short stacking energy: -79.084 Base-Backbone interact. energy: -0.374 local terms energy: -118.091009 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: 0.952 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: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -805.037316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.037316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.037316 (E_RNA) where: Base-Base interactions energy: -554.125 where: short stacking energy: -248.984 Base-Backbone interact. energy: -0.898 local terms energy: -250.014309 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -75.517 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: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -720.244360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.244360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.244360 (E_RNA) where: Base-Base interactions energy: -482.838 where: short stacking energy: -205.561 Base-Backbone interact. energy: -1.087 local terms energy: -236.319376 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -60.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -680.547233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.547233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.547233 (E_RNA) where: Base-Base interactions energy: -463.777 where: short stacking energy: -200.560 Base-Backbone interact. energy: -0.500 local terms energy: -216.269820 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -53.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -614.600873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.600873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.600873 (E_RNA) where: Base-Base interactions energy: -403.919 where: short stacking energy: -181.796 Base-Backbone interact. energy: -0.372 local terms energy: -210.309176 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -49.369 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: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -623.612786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.612786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.612786 (E_RNA) where: Base-Base interactions energy: -410.070 where: short stacking energy: -176.109 Base-Backbone interact. energy: -0.624 local terms energy: -212.919491 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -46.336 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -50.437 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: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -542.134877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.134877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.134877 (E_RNA) where: Base-Base interactions energy: -350.600 where: short stacking energy: -169.243 Base-Backbone interact. energy: -0.178 local terms energy: -191.356178 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -45.459 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: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -381.219732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.219732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.219732 (E_RNA) where: Base-Base interactions energy: -217.357 where: short stacking energy: -107.001 Base-Backbone interact. energy: -0.518 local terms energy: -163.345101 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -36.085 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -17.405 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: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -297.171684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.171684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.171684 (E_RNA) where: Base-Base interactions energy: -143.315 where: short stacking energy: -92.886 Base-Backbone interact. energy: 0.555 local terms energy: -154.411468 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -12.868 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: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -239.283186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.283186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.283186 (E_RNA) where: Base-Base interactions energy: -99.389 where: short stacking energy: -73.172 Base-Backbone interact. energy: 2.169 local terms energy: -142.063468 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -25.676 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: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -192.363241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.363241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.363241 (E_RNA) where: Base-Base interactions energy: -77.372 where: short stacking energy: -61.940 Base-Backbone interact. energy: 3.493 local terms energy: -118.484105 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: 2.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -810.723143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.723143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.723143 (E_RNA) where: Base-Base interactions energy: -553.301 where: short stacking energy: -247.876 Base-Backbone interact. energy: -0.344 local terms energy: -257.078242 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -53.677 flat angles P-C4'-P energy: -41.374 tors. eta vs tors. theta energy: -72.019 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: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -743.799881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.799881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.799881 (E_RNA) where: Base-Base interactions energy: -504.170 where: short stacking energy: -204.288 Base-Backbone interact. energy: -2.668 local terms energy: -236.961707 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -51.595 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -67.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -691.635965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.635965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.635965 (E_RNA) where: Base-Base interactions energy: -475.322 where: short stacking energy: -204.543 Base-Backbone interact. energy: -0.407 local terms energy: -215.907018 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -53.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -627.321993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.321993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.321993 (E_RNA) where: Base-Base interactions energy: -402.299 where: short stacking energy: -182.013 Base-Backbone interact. energy: -2.593 local terms energy: -222.430686 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -53.128 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: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -639.253254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.253254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.253254 (E_RNA) where: Base-Base interactions energy: -435.612 where: short stacking energy: -181.843 Base-Backbone interact. energy: -0.654 local terms energy: -202.987144 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -54.674 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -43.250 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: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -525.471946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.471946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.471946 (E_RNA) where: Base-Base interactions energy: -338.403 where: short stacking energy: -149.549 Base-Backbone interact. energy: -0.188 local terms energy: -186.880515 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -41.831 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: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -395.133672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.133672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.133672 (E_RNA) where: Base-Base interactions energy: -231.043 where: short stacking energy: -116.090 Base-Backbone interact. energy: -1.186 local terms energy: -162.904813 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -25.999 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: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -307.336192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.336192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.336192 (E_RNA) where: Base-Base interactions energy: -160.070 where: short stacking energy: -81.537 Base-Backbone interact. energy: -1.930 local terms energy: -145.336133 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -20.010 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: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -226.640474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.640474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.640474 (E_RNA) where: Base-Base interactions energy: -81.956 where: short stacking energy: -59.586 Base-Backbone interact. energy: 3.596 local terms energy: -148.279940 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -17.534 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: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -188.965550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.965550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.965550 (E_RNA) where: Base-Base interactions energy: -71.479 where: short stacking energy: -57.865 Base-Backbone interact. energy: -1.316 local terms energy: -116.170723 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: 12.862 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: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -802.698508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.698508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.698508 (E_RNA) where: Base-Base interactions energy: -549.074 where: short stacking energy: -246.148 Base-Backbone interact. energy: -0.157 local terms energy: -253.466988 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -49.994 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -72.191 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: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -744.424652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.424652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.424652 (E_RNA) where: Base-Base interactions energy: -526.293 where: short stacking energy: -226.422 Base-Backbone interact. energy: -0.286 local terms energy: -217.845554 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -59.788 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: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -698.833839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.833839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.833839 (E_RNA) where: Base-Base interactions energy: -459.402 where: short stacking energy: -197.704 Base-Backbone interact. energy: -1.180 local terms energy: -238.252236 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -65.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -665.904821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.904821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.904821 (E_RNA) where: Base-Base interactions energy: -463.484 where: short stacking energy: -198.082 Base-Backbone interact. energy: -1.619 local terms energy: -200.801329 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -47.487 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: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -617.323066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.323066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.323066 (E_RNA) where: Base-Base interactions energy: -405.826 where: short stacking energy: -175.005 Base-Backbone interact. energy: -1.241 local terms energy: -210.255481 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -46.370 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: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -533.229724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.229724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.229724 (E_RNA) where: Base-Base interactions energy: -354.849 where: short stacking energy: -153.860 Base-Backbone interact. energy: -1.127 local terms energy: -177.254236 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -33.810 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: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -440.969727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.969727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.969727 (E_RNA) where: Base-Base interactions energy: -260.398 where: short stacking energy: -131.523 Base-Backbone interact. energy: -1.186 local terms energy: -179.386524 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -374.260956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.260956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.260956 (E_RNA) where: Base-Base interactions energy: -227.748 where: short stacking energy: -121.481 Base-Backbone interact. energy: -0.873 local terms energy: -145.639276 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -16.580 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: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -221.539784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.539784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.539784 (E_RNA) where: Base-Base interactions energy: -81.015 where: short stacking energy: -73.664 Base-Backbone interact. energy: -1.542 local terms energy: -138.982097 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -6.903 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: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -239.188149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.188149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.188149 (E_RNA) where: Base-Base interactions energy: -107.290 where: short stacking energy: -78.164 Base-Backbone interact. energy: 0.874 local terms energy: -132.772762 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -805.504119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.504119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.504119 (E_RNA) where: Base-Base interactions energy: -553.018 where: short stacking energy: -245.672 Base-Backbone interact. energy: -0.474 local terms energy: -252.011996 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -41.702 tors. eta vs tors. theta energy: -72.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -721.334729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.334729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.334729 (E_RNA) where: Base-Base interactions energy: -473.474 where: short stacking energy: -201.657 Base-Backbone interact. energy: -1.290 local terms energy: -246.570952 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -54.373 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -63.776 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: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -699.169882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.169882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.169882 (E_RNA) where: Base-Base interactions energy: -477.878 where: short stacking energy: -211.409 Base-Backbone interact. energy: 0.137 local terms energy: -221.428703 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -40.108 tors. eta vs tors. theta energy: -61.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -664.599263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.599263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.599263 (E_RNA) where: Base-Base interactions energy: -450.949 where: short stacking energy: -183.248 Base-Backbone interact. energy: 0.052 local terms energy: -213.701868 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -58.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -603.020255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.020255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.020255 (E_RNA) where: Base-Base interactions energy: -415.704 where: short stacking energy: -186.986 Base-Backbone interact. energy: -0.492 local terms energy: -186.824286 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -518.464595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.464595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.464595 (E_RNA) where: Base-Base interactions energy: -321.014 where: short stacking energy: -154.192 Base-Backbone interact. energy: -1.360 local terms energy: -196.090724 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -53.160 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -37.947 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: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -416.178586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.178586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.178586 (E_RNA) where: Base-Base interactions energy: -253.586 where: short stacking energy: -116.339 Base-Backbone interact. energy: -1.812 local terms energy: -160.780929 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -384.000277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.000277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.000277 (E_RNA) where: Base-Base interactions energy: -229.004 where: short stacking energy: -122.770 Base-Backbone interact. energy: -0.773 local terms energy: -154.223653 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -19.194 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: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -230.096980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.096980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.096980 (E_RNA) where: Base-Base interactions energy: -108.844 where: short stacking energy: -92.699 Base-Backbone interact. energy: -0.003 local terms energy: -121.249491 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -1.556 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: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -201.341848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.341848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.341848 (E_RNA) where: Base-Base interactions energy: -69.753 where: short stacking energy: -60.402 Base-Backbone interact. energy: 0.099 local terms energy: -131.688481 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: 0.467 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: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -813.310477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.310477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.310477 (E_RNA) where: Base-Base interactions energy: -561.347 where: short stacking energy: -235.735 Base-Backbone interact. energy: -0.156 local terms energy: -251.807990 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -40.626 tors. eta vs tors. theta energy: -73.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -714.141511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.141511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.141511 (E_RNA) where: Base-Base interactions energy: -487.044 where: short stacking energy: -214.114 Base-Backbone interact. energy: -2.253 local terms energy: -224.844499 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -66.154 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: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -726.326188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.326188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.326188 (E_RNA) where: Base-Base interactions energy: -492.500 where: short stacking energy: -222.102 Base-Backbone interact. energy: 2.176 local terms energy: -236.002550 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -69.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -660.021767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.021767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.021767 (E_RNA) where: Base-Base interactions energy: -458.556 where: short stacking energy: -198.988 Base-Backbone interact. energy: 0.596 local terms energy: -202.062176 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -53.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -621.439874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.439874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.439874 (E_RNA) where: Base-Base interactions energy: -426.946 where: short stacking energy: -177.094 Base-Backbone interact. energy: -1.416 local terms energy: -193.077767 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -529.137471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.137471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.137471 (E_RNA) where: Base-Base interactions energy: -326.067 where: short stacking energy: -142.423 Base-Backbone interact. energy: -0.375 local terms energy: -202.695278 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -41.519 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: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -384.495359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.495359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.495359 (E_RNA) where: Base-Base interactions energy: -224.065 where: short stacking energy: -111.229 Base-Backbone interact. energy: -1.347 local terms energy: -159.083508 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -13.037 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: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -360.923925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.923925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.923925 (E_RNA) where: Base-Base interactions energy: -190.337 where: short stacking energy: -102.705 Base-Backbone interact. energy: 0.106 local terms energy: -170.693330 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -29.354 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: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -223.181480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.181480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.181480 (E_RNA) where: Base-Base interactions energy: -83.602 where: short stacking energy: -67.457 Base-Backbone interact. energy: -0.210 local terms energy: -139.369977 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -2.753 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: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -193.095645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.095645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.095645 (E_RNA) where: Base-Base interactions energy: -64.759 where: short stacking energy: -50.295 Base-Backbone interact. energy: -2.410 local terms energy: -125.926589 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: 0.992 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: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -794.849988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.849988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.849988 (E_RNA) where: Base-Base interactions energy: -552.896 where: short stacking energy: -236.005 Base-Backbone interact. energy: -0.688 local terms energy: -241.265956 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -71.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -719.550764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.550764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.550764 (E_RNA) where: Base-Base interactions energy: -487.285 where: short stacking energy: -217.190 Base-Backbone interact. energy: -0.442 local terms energy: -231.824403 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -67.887 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: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -671.514506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.514506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.514506 (E_RNA) where: Base-Base interactions energy: -456.460 where: short stacking energy: -204.855 Base-Backbone interact. energy: 0.004 local terms energy: -215.057962 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -47.721 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -52.063 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: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -681.474903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.474903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.474903 (E_RNA) where: Base-Base interactions energy: -465.314 where: short stacking energy: -211.289 Base-Backbone interact. energy: -1.591 local terms energy: -214.569758 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -60.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -568.103745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.103745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.103745 (E_RNA) where: Base-Base interactions energy: -383.717 where: short stacking energy: -181.605 Base-Backbone interact. energy: -1.461 local terms energy: -182.925704 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -33.562 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: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -543.577942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.577942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.577942 (E_RNA) where: Base-Base interactions energy: -367.304 where: short stacking energy: -162.653 Base-Backbone interact. energy: 1.814 local terms energy: -178.087825 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -443.566775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.566775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.566775 (E_RNA) where: Base-Base interactions energy: -279.311 where: short stacking energy: -139.056 Base-Backbone interact. energy: 0.191 local terms energy: -164.446295 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -27.356 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: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -324.985847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.985847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.985847 (E_RNA) where: Base-Base interactions energy: -184.178 where: short stacking energy: -89.991 Base-Backbone interact. energy: -0.248 local terms energy: -140.560123 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -15.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -226.055131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.055131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.055131 (E_RNA) where: Base-Base interactions energy: -94.469 where: short stacking energy: -60.861 Base-Backbone interact. energy: -1.240 local terms energy: -130.346254 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: 7.319 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: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -202.493226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.493226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.493226 (E_RNA) where: Base-Base interactions energy: -74.929 where: short stacking energy: -71.180 Base-Backbone interact. energy: -1.070 local terms energy: -126.493891 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -37.790 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: 7.966 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: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -803.247545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.247545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.247545 (E_RNA) where: Base-Base interactions energy: -542.869 where: short stacking energy: -238.685 Base-Backbone interact. energy: -0.492 local terms energy: -259.886455 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -55.140 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -77.439 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: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -731.345483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.345483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.345483 (E_RNA) where: Base-Base interactions energy: -492.648 where: short stacking energy: -231.831 Base-Backbone interact. energy: -0.882 local terms energy: -237.815122 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -66.575 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: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -685.237844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.237844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.237844 (E_RNA) where: Base-Base interactions energy: -462.044 where: short stacking energy: -198.777 Base-Backbone interact. energy: -3.641 local terms energy: -219.552677 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -59.146 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: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -690.465137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.465137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.465137 (E_RNA) where: Base-Base interactions energy: -458.966 where: short stacking energy: -216.799 Base-Backbone interact. energy: -0.155 local terms energy: -231.344075 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -52.356 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -64.044 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: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -538.688319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.688319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.688319 (E_RNA) where: Base-Base interactions energy: -359.838 where: short stacking energy: -164.909 Base-Backbone interact. energy: -0.212 local terms energy: -178.638500 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -28.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -542.099692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.099692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.099692 (E_RNA) where: Base-Base interactions energy: -355.682 where: short stacking energy: -157.765 Base-Backbone interact. energy: -1.371 local terms energy: -185.047034 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -37.520 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: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -413.537810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.537810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.537810 (E_RNA) where: Base-Base interactions energy: -247.680 where: short stacking energy: -95.971 Base-Backbone interact. energy: -0.522 local terms energy: -165.336076 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -12.069 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: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -336.491719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.491719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.491719 (E_RNA) where: Base-Base interactions energy: -168.550 where: short stacking energy: -99.578 Base-Backbone interact. energy: 0.041 local terms energy: -167.982690 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -18.395 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: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -266.399401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.399401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.399401 (E_RNA) where: Base-Base interactions energy: -139.152 where: short stacking energy: -75.088 Base-Backbone interact. energy: -0.671 local terms energy: -126.576427 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -203.352803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.352803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.352803 (E_RNA) where: Base-Base interactions energy: -82.785 where: short stacking energy: -51.647 Base-Backbone interact. energy: -1.715 local terms energy: -118.853008 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: 8.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -787.608946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.608946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.608946 (E_RNA) where: Base-Base interactions energy: -544.553 where: short stacking energy: -241.376 Base-Backbone interact. energy: -0.463 local terms energy: -242.592772 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -80.072 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: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -720.240229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.240229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.240229 (E_RNA) where: Base-Base interactions energy: -491.389 where: short stacking energy: -216.464 Base-Backbone interact. energy: -0.431 local terms energy: -228.419570 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -59.210 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: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -679.058066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.058066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.058066 (E_RNA) where: Base-Base interactions energy: -451.171 where: short stacking energy: -186.388 Base-Backbone interact. energy: -4.079 local terms energy: -223.807682 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -57.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -670.275639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.275639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.275639 (E_RNA) where: Base-Base interactions energy: -447.067 where: short stacking energy: -199.304 Base-Backbone interact. energy: -0.769 local terms energy: -222.439557 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -54.634 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: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -624.902601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.902601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.902601 (E_RNA) where: Base-Base interactions energy: -443.654 where: short stacking energy: -177.047 Base-Backbone interact. energy: -1.480 local terms energy: -179.768494 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -45.505 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: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -551.900403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.900403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.900403 (E_RNA) where: Base-Base interactions energy: -340.186 where: short stacking energy: -183.445 Base-Backbone interact. energy: -1.208 local terms energy: -210.505907 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -32.908 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: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -449.514445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.514445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.514445 (E_RNA) where: Base-Base interactions energy: -295.422 where: short stacking energy: -119.916 Base-Backbone interact. energy: -1.218 local terms energy: -152.873929 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -14.817 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: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -312.160469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.160469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.160469 (E_RNA) where: Base-Base interactions energy: -170.334 where: short stacking energy: -102.013 Base-Backbone interact. energy: -0.954 local terms energy: -140.873290 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -14.362 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: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -240.856699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.856699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.856699 (E_RNA) where: Base-Base interactions energy: -110.525 where: short stacking energy: -61.427 Base-Backbone interact. energy: -2.587 local terms energy: -127.745327 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: 10.918 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: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -203.919763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.919763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.919763 (E_RNA) where: Base-Base interactions energy: -66.017 where: short stacking energy: -61.153 Base-Backbone interact. energy: 2.697 local terms energy: -140.599886 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: 3.673 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: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -802.283136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.283136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.283136 (E_RNA) where: Base-Base interactions energy: -548.657 where: short stacking energy: -260.610 Base-Backbone interact. energy: 0.452 local terms energy: -254.077838 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -77.629 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: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -739.880478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.880478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.880478 (E_RNA) where: Base-Base interactions energy: -507.947 where: short stacking energy: -211.371 Base-Backbone interact. energy: -0.071 local terms energy: -231.862360 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -67.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -679.061316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.061316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.061316 (E_RNA) where: Base-Base interactions energy: -451.194 where: short stacking energy: -196.506 Base-Backbone interact. energy: -0.530 local terms energy: -227.337651 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -40.482 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: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -669.491123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.491123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.491123 (E_RNA) where: Base-Base interactions energy: -446.929 where: short stacking energy: -197.754 Base-Backbone interact. energy: 0.012 local terms energy: -222.573291 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -54.614 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -51.686 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: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -616.616649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.616649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.616649 (E_RNA) where: Base-Base interactions energy: -413.717 where: short stacking energy: -172.318 Base-Backbone interact. energy: 1.805 local terms energy: -204.704421 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -46.026 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: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -520.594501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.594501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.594501 (E_RNA) where: Base-Base interactions energy: -347.063 where: short stacking energy: -137.877 Base-Backbone interact. energy: -1.034 local terms energy: -172.496583 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -28.025 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: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -474.907131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.907131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.907131 (E_RNA) where: Base-Base interactions energy: -313.788 where: short stacking energy: -146.348 Base-Backbone interact. energy: -0.547 local terms energy: -160.571518 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -24.572 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: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -297.422084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.422084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.422084 (E_RNA) where: Base-Base interactions energy: -171.456 where: short stacking energy: -86.209 Base-Backbone interact. energy: -0.777 local terms energy: -125.188868 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -1.949 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: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -221.395742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.395742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.395742 (E_RNA) where: Base-Base interactions energy: -79.862 where: short stacking energy: -71.978 Base-Backbone interact. energy: 1.998 local terms energy: -143.531265 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -7.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -206.165192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.165192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.165192 (E_RNA) where: Base-Base interactions energy: -73.949 where: short stacking energy: -66.506 Base-Backbone interact. energy: 1.180 local terms energy: -133.396233 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: 0.979 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: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -793.812430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.812430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.812430 (E_RNA) where: Base-Base interactions energy: -535.944 where: short stacking energy: -245.954 Base-Backbone interact. energy: -1.275 local terms energy: -256.592702 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -77.403 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: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -738.395467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.395467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.395467 (E_RNA) where: Base-Base interactions energy: -501.887 where: short stacking energy: -222.605 Base-Backbone interact. energy: -0.878 local terms energy: -235.629686 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -60.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -682.197377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.197377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.197377 (E_RNA) where: Base-Base interactions energy: -458.477 where: short stacking energy: -199.798 Base-Backbone interact. energy: -1.693 local terms energy: -222.027883 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -56.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -643.951772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.951772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.951772 (E_RNA) where: Base-Base interactions energy: -436.433 where: short stacking energy: -205.034 Base-Backbone interact. energy: -0.327 local terms energy: -207.191488 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -22.096 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: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -592.766509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.766509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.766509 (E_RNA) where: Base-Base interactions energy: -389.586 where: short stacking energy: -164.678 Base-Backbone interact. energy: -0.134 local terms energy: -203.046119 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -39.022 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: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -546.523401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.523401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.523401 (E_RNA) where: Base-Base interactions energy: -342.618 where: short stacking energy: -159.898 Base-Backbone interact. energy: 0.192 local terms energy: -204.096870 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -43.665 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: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -504.178020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.178020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.178020 (E_RNA) where: Base-Base interactions energy: -319.517 where: short stacking energy: -144.071 Base-Backbone interact. energy: -1.989 local terms energy: -182.671762 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -27.888 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: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -309.512294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.512294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.512294 (E_RNA) where: Base-Base interactions energy: -181.932 where: short stacking energy: -93.220 Base-Backbone interact. energy: -2.391 local terms energy: -125.188947 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -1.369 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: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -230.397739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.397739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.397739 (E_RNA) where: Base-Base interactions energy: -110.889 where: short stacking energy: -65.962 Base-Backbone interact. energy: 4.481 local terms energy: -123.989543 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -1.257 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: 160 Temperature: 1.350000 Total energy: -198.694861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.694861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.694861 (E_RNA) where: Base-Base interactions energy: -75.390 where: short stacking energy: -56.121 Base-Backbone interact. energy: -0.890 local terms energy: -122.414340 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: 1.798 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: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -791.966132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.966132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.966132 (E_RNA) where: Base-Base interactions energy: -537.906 where: short stacking energy: -235.119 Base-Backbone interact. energy: -0.042 local terms energy: -254.018140 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -36.153 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: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -724.588991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.588991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.588991 (E_RNA) where: Base-Base interactions energy: -497.924 where: short stacking energy: -220.550 Base-Backbone interact. energy: -1.238 local terms energy: -225.426888 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -55.570 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: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -685.428242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.428242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.428242 (E_RNA) where: Base-Base interactions energy: -462.952 where: short stacking energy: -205.690 Base-Backbone interact. energy: -0.593 local terms energy: -221.883561 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -61.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -661.587465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.587465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.587465 (E_RNA) where: Base-Base interactions energy: -438.443 where: short stacking energy: -195.674 Base-Backbone interact. energy: -1.242 local terms energy: -221.902029 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -64.376 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: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -596.077448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.077448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.077448 (E_RNA) where: Base-Base interactions energy: -399.030 where: short stacking energy: -163.197 Base-Backbone interact. energy: -1.586 local terms energy: -195.461997 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -35.861 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: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -547.140083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.140083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.140083 (E_RNA) where: Base-Base interactions energy: -344.822 where: short stacking energy: -147.266 Base-Backbone interact. energy: -0.260 local terms energy: -202.057881 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -43.843 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: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -483.684315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.684315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.684315 (E_RNA) where: Base-Base interactions energy: -308.537 where: short stacking energy: -135.960 Base-Backbone interact. energy: -0.731 local terms energy: -174.416794 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -31.429 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: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -334.511393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.511393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.511393 (E_RNA) where: Base-Base interactions energy: -170.736 where: short stacking energy: -99.148 Base-Backbone interact. energy: -1.072 local terms energy: -162.703258 where: bonds (distance) C4'-P energy: -41.875 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -22.757 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: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -252.527566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.527566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.527566 (E_RNA) where: Base-Base interactions energy: -124.556 where: short stacking energy: -81.056 Base-Backbone interact. energy: -0.677 local terms energy: -127.294537 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -31.430 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: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -197.872623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.872623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.872623 (E_RNA) where: Base-Base interactions energy: -77.783 where: short stacking energy: -57.822 Base-Backbone interact. energy: -3.070 local terms energy: -117.019433 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: 7.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -797.368618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.368618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.368618 (E_RNA) where: Base-Base interactions energy: -555.207 where: short stacking energy: -249.468 Base-Backbone interact. energy: 0.475 local terms energy: -242.636933 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -73.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -722.943775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.943775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.943775 (E_RNA) where: Base-Base interactions energy: -501.165 where: short stacking energy: -219.316 Base-Backbone interact. energy: -0.685 local terms energy: -221.093589 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -61.367 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: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -675.048282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.048282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.048282 (E_RNA) where: Base-Base interactions energy: -445.468 where: short stacking energy: -207.066 Base-Backbone interact. energy: -0.446 local terms energy: -229.133621 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -62.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -672.923414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.923414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.923414 (E_RNA) where: Base-Base interactions energy: -470.149 where: short stacking energy: -200.517 Base-Backbone interact. energy: -1.121 local terms energy: -201.653888 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -57.728 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: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -585.368857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.368857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.368857 (E_RNA) where: Base-Base interactions energy: -389.744 where: short stacking energy: -169.786 Base-Backbone interact. energy: -1.437 local terms energy: -194.187169 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -36.090 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: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -540.377504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.377504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.377504 (E_RNA) where: Base-Base interactions energy: -342.303 where: short stacking energy: -130.539 Base-Backbone interact. energy: -2.088 local terms energy: -195.985997 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -33.088 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: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -452.274859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.274859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.274859 (E_RNA) where: Base-Base interactions energy: -284.541 where: short stacking energy: -139.121 Base-Backbone interact. energy: -1.268 local terms energy: -166.466053 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -28.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -336.008697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.008697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.008697 (E_RNA) where: Base-Base interactions energy: -185.922 where: short stacking energy: -123.870 Base-Backbone interact. energy: 0.753 local terms energy: -150.839914 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -33.605 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: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -245.117933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.117933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.117933 (E_RNA) where: Base-Base interactions energy: -112.729 where: short stacking energy: -69.730 Base-Backbone interact. energy: -0.327 local terms energy: -132.061477 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -5.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -207.325655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.325655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.325655 (E_RNA) where: Base-Base interactions energy: -69.872 where: short stacking energy: -69.114 Base-Backbone interact. energy: -0.936 local terms energy: -136.517933 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -0.714 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: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -793.176703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.176703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.176703 (E_RNA) where: Base-Base interactions energy: -534.626 where: short stacking energy: -249.698 Base-Backbone interact. energy: 0.023 local terms energy: -258.574628 where: bonds (distance) C4'-P energy: -49.060 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -55.734 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -75.406 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: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -720.092783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.092783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.092783 (E_RNA) where: Base-Base interactions energy: -486.087 where: short stacking energy: -211.025 Base-Backbone interact. energy: -3.543 local terms energy: -230.462560 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -23.143 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: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -667.590512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.590512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.590512 (E_RNA) where: Base-Base interactions energy: -439.205 where: short stacking energy: -203.201 Base-Backbone interact. energy: -0.223 local terms energy: -228.163229 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -60.075 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: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -651.731880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.731880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.731880 (E_RNA) where: Base-Base interactions energy: -436.181 where: short stacking energy: -180.133 Base-Backbone interact. energy: -0.849 local terms energy: -214.701794 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -613.855918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.855918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.855918 (E_RNA) where: Base-Base interactions energy: -421.134 where: short stacking energy: -186.688 Base-Backbone interact. energy: 0.683 local terms energy: -193.404237 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -47.529 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: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -460.780212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.780212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.780212 (E_RNA) where: Base-Base interactions energy: -286.641 where: short stacking energy: -123.104 Base-Backbone interact. energy: 1.267 local terms energy: -175.405599 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -19.072 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: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -488.303522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.303522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.303522 (E_RNA) where: Base-Base interactions energy: -318.181 where: short stacking energy: -146.715 Base-Backbone interact. energy: -0.839 local terms energy: -169.282886 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -28.950 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: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -322.623111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.623111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.623111 (E_RNA) where: Base-Base interactions energy: -167.352 where: short stacking energy: -93.854 Base-Backbone interact. energy: 1.579 local terms energy: -156.849847 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -6.307 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: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -253.263687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.263687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.263687 (E_RNA) where: Base-Base interactions energy: -115.449 where: short stacking energy: -79.453 Base-Backbone interact. energy: -0.496 local terms energy: -137.318338 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -20.852 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: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -193.083284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.083284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.083284 (E_RNA) where: Base-Base interactions energy: -66.090 where: short stacking energy: -50.054 Base-Backbone interact. energy: 0.030 local terms energy: -127.023479 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: 6.176 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: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -780.940994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.940994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.940994 (E_RNA) where: Base-Base interactions energy: -537.147 where: short stacking energy: -239.451 Base-Backbone interact. energy: -1.190 local terms energy: -242.604023 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -52.973 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -75.915 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: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -750.532368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.532368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.532368 (E_RNA) where: Base-Base interactions energy: -505.791 where: short stacking energy: -222.646 Base-Backbone interact. energy: -0.429 local terms energy: -244.311869 where: bonds (distance) C4'-P energy: -54.874 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -63.823 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: 164 Temperature: 1.000000 Total energy: -675.330412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.330412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.330412 (E_RNA) where: Base-Base interactions energy: -459.013 where: short stacking energy: -205.766 Base-Backbone interact. energy: -1.104 local terms energy: -215.213746 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -57.543 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: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -675.794069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.794069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.794069 (E_RNA) where: Base-Base interactions energy: -447.263 where: short stacking energy: -207.196 Base-Backbone interact. energy: 2.770 local terms energy: -231.301109 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -60.466 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: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -621.902152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.902152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.902152 (E_RNA) where: Base-Base interactions energy: -412.881 where: short stacking energy: -192.411 Base-Backbone interact. energy: -0.456 local terms energy: -208.565860 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -509.538662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.538662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.538662 (E_RNA) where: Base-Base interactions energy: -312.426 where: short stacking energy: -154.518 Base-Backbone interact. energy: -2.288 local terms energy: -194.824677 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -38.625 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: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -516.577359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.577359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.577359 (E_RNA) where: Base-Base interactions energy: -323.989 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.422 local terms energy: -192.166285 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -34.055 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: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -363.704443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.704443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.704443 (E_RNA) where: Base-Base interactions energy: -197.320 where: short stacking energy: -96.729 Base-Backbone interact. energy: -0.116 local terms energy: -166.269087 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -30.117 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: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -280.116889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.116889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.116889 (E_RNA) where: Base-Base interactions energy: -141.632 where: short stacking energy: -84.335 Base-Backbone interact. energy: -1.058 local terms energy: -137.426885 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -11.602 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: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -237.493889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.493889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.493889 (E_RNA) where: Base-Base interactions energy: -105.328 where: short stacking energy: -67.856 Base-Backbone interact. energy: 2.283 local terms energy: -134.448970 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -2.665 tors. eta vs tors. theta energy: -8.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -799.646569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.646569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.646569 (E_RNA) where: Base-Base interactions energy: -548.586 where: short stacking energy: -242.280 Base-Backbone interact. energy: -2.102 local terms energy: -248.958358 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -77.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -727.996735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.996735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.996735 (E_RNA) where: Base-Base interactions energy: -501.629 where: short stacking energy: -221.583 Base-Backbone interact. energy: 0.028 local terms energy: -226.395744 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -64.690 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: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -672.083615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.083615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.083615 (E_RNA) where: Base-Base interactions energy: -469.750 where: short stacking energy: -198.585 Base-Backbone interact. energy: -0.291 local terms energy: -202.043329 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -47.098 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: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -657.782146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.782146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.782146 (E_RNA) where: Base-Base interactions energy: -424.097 where: short stacking energy: -205.295 Base-Backbone interact. energy: -0.202 local terms energy: -233.483508 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -66.741 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: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -608.194469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.194469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.194469 (E_RNA) where: Base-Base interactions energy: -418.022 where: short stacking energy: -176.232 Base-Backbone interact. energy: -1.701 local terms energy: -188.471990 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -39.521 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: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -528.432219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.432219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.432219 (E_RNA) where: Base-Base interactions energy: -343.495 where: short stacking energy: -163.739 Base-Backbone interact. energy: -1.013 local terms energy: -183.923234 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -508.028736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.028736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.028736 (E_RNA) where: Base-Base interactions energy: -329.783 where: short stacking energy: -154.704 Base-Backbone interact. energy: -1.886 local terms energy: -176.360646 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -37.236 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: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -326.731362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.731362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.731362 (E_RNA) where: Base-Base interactions energy: -169.436 where: short stacking energy: -108.131 Base-Backbone interact. energy: -0.167 local terms energy: -157.128588 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -17.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -326.152657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.152657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.152657 (E_RNA) where: Base-Base interactions energy: -200.727 where: short stacking energy: -112.145 Base-Backbone interact. energy: -1.425 local terms energy: -124.000443 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -10.268 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: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -218.714248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.714248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.714248 (E_RNA) where: Base-Base interactions energy: -80.847 where: short stacking energy: -75.935 Base-Backbone interact. energy: -1.061 local terms energy: -136.806629 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -3.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -792.330178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.330178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.330178 (E_RNA) where: Base-Base interactions energy: -536.194 where: short stacking energy: -253.330 Base-Backbone interact. energy: -0.932 local terms energy: -255.203658 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -78.639 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: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -720.509752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.509752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.509752 (E_RNA) where: Base-Base interactions energy: -495.166 where: short stacking energy: -222.173 Base-Backbone interact. energy: 1.342 local terms energy: -226.685956 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -61.396 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: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -682.135629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.135629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.135629 (E_RNA) where: Base-Base interactions energy: -462.796 where: short stacking energy: -186.762 Base-Backbone interact. energy: -0.506 local terms energy: -218.833766 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -55.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -640.131295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.131295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.131295 (E_RNA) where: Base-Base interactions energy: -428.681 where: short stacking energy: -215.338 Base-Backbone interact. energy: -0.913 local terms energy: -210.537106 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -62.917 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: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -586.375448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.375448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.375448 (E_RNA) where: Base-Base interactions energy: -366.158 where: short stacking energy: -163.903 Base-Backbone interact. energy: -1.179 local terms energy: -219.038678 where: bonds (distance) C4'-P energy: -51.657 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -505.207865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.207865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.207865 (E_RNA) where: Base-Base interactions energy: -318.130 where: short stacking energy: -164.436 Base-Backbone interact. energy: 0.061 local terms energy: -187.138969 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -509.564897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.564897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.564897 (E_RNA) where: Base-Base interactions energy: -338.517 where: short stacking energy: -135.562 Base-Backbone interact. energy: -0.613 local terms energy: -170.434585 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -27.650 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: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -288.903203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.903203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.903203 (E_RNA) where: Base-Base interactions energy: -139.311 where: short stacking energy: -76.995 Base-Backbone interact. energy: 1.236 local terms energy: -150.828447 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -5.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -291.751468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.751468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.751468 (E_RNA) where: Base-Base interactions energy: -165.619 where: short stacking energy: -88.932 Base-Backbone interact. energy: -0.563 local terms energy: -125.569613 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: 1.765 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: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -234.369673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.369673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.369673 (E_RNA) where: Base-Base interactions energy: -116.025 where: short stacking energy: -73.430 Base-Backbone interact. energy: -0.778 local terms energy: -117.566634 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -2.961 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: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -796.512813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.512813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.512813 (E_RNA) where: Base-Base interactions energy: -539.336 where: short stacking energy: -232.408 Base-Backbone interact. energy: -1.144 local terms energy: -256.032519 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -74.408 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: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -715.440153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.440153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.440153 (E_RNA) where: Base-Base interactions energy: -490.642 where: short stacking energy: -215.704 Base-Backbone interact. energy: -1.429 local terms energy: -223.369020 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -56.127 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: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -665.393777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.393777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.393777 (E_RNA) where: Base-Base interactions energy: -439.304 where: short stacking energy: -191.758 Base-Backbone interact. energy: 0.739 local terms energy: -226.828976 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -652.963335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.963335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.963335 (E_RNA) where: Base-Base interactions energy: -425.595 where: short stacking energy: -204.034 Base-Backbone interact. energy: -0.701 local terms energy: -226.667266 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -63.766 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: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -554.413247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.413247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.413247 (E_RNA) where: Base-Base interactions energy: -362.254 where: short stacking energy: -170.510 Base-Backbone interact. energy: -1.826 local terms energy: -190.333962 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -535.934056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.934056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.934056 (E_RNA) where: Base-Base interactions energy: -360.175 where: short stacking energy: -159.007 Base-Backbone interact. energy: 0.423 local terms energy: -176.181495 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -31.190 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: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -482.357341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.357341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.357341 (E_RNA) where: Base-Base interactions energy: -287.290 where: short stacking energy: -149.014 Base-Backbone interact. energy: -1.256 local terms energy: -193.811874 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -45.613 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: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -282.481437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.481437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.481437 (E_RNA) where: Base-Base interactions energy: -132.911 where: short stacking energy: -99.459 Base-Backbone interact. energy: 1.779 local terms energy: -151.349683 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -6.521 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: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -249.449747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.449747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.449747 (E_RNA) where: Base-Base interactions energy: -122.558 where: short stacking energy: -66.379 Base-Backbone interact. energy: -1.009 local terms energy: -125.883218 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: 4.153 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: 167 Temperature: 1.350000 Total energy: -193.331486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.331486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.331486 (E_RNA) where: Base-Base interactions energy: -75.210 where: short stacking energy: -55.387 Base-Backbone interact. energy: 1.300 local terms energy: -119.421695 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: 4.691 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: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -810.309821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.309821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.309821 (E_RNA) where: Base-Base interactions energy: -550.770 where: short stacking energy: -247.549 Base-Backbone interact. energy: 0.138 local terms energy: -259.678200 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -55.427 flat angles C4'-P-C4' energy: -50.832 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -77.583 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: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -709.287892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.287892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.287892 (E_RNA) where: Base-Base interactions energy: -503.061 where: short stacking energy: -211.431 Base-Backbone interact. energy: -0.936 local terms energy: -205.291611 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -53.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -655.019956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.019956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.019956 (E_RNA) where: Base-Base interactions energy: -428.323 where: short stacking energy: -200.912 Base-Backbone interact. energy: -0.378 local terms energy: -226.319141 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -60.232 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: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -656.804413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.804413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.804413 (E_RNA) where: Base-Base interactions energy: -449.245 where: short stacking energy: -200.255 Base-Backbone interact. energy: -0.467 local terms energy: -207.092321 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -49.972 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: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -586.830376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.830376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.830376 (E_RNA) where: Base-Base interactions energy: -380.219 where: short stacking energy: -151.317 Base-Backbone interact. energy: -1.834 local terms energy: -204.777420 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -42.469 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: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -581.321342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.321342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.321342 (E_RNA) where: Base-Base interactions energy: -390.123 where: short stacking energy: -176.950 Base-Backbone interact. energy: 1.023 local terms energy: -192.221082 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -40.426 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: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -447.431546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.431546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.431546 (E_RNA) where: Base-Base interactions energy: -262.138 where: short stacking energy: -121.046 Base-Backbone interact. energy: -1.430 local terms energy: -183.863765 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -231.807803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.807803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.807803 (E_RNA) where: Base-Base interactions energy: -103.205 where: short stacking energy: -68.823 Base-Backbone interact. energy: 1.950 local terms energy: -130.552730 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -3.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -214.994070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.994070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.994070 (E_RNA) where: Base-Base interactions energy: -76.725 where: short stacking energy: -66.856 Base-Backbone interact. energy: -1.827 local terms energy: -136.442055 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -5.448 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: 168 Temperature: 1.350000 Total energy: -195.905737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.905737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.905737 (E_RNA) where: Base-Base interactions energy: -62.724 where: short stacking energy: -58.660 Base-Backbone interact. energy: -0.772 local terms energy: -132.409006 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: 6.723 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: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -811.414660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.414660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.414660 (E_RNA) where: Base-Base interactions energy: -549.702 where: short stacking energy: -240.430 Base-Backbone interact. energy: -1.135 local terms energy: -260.577628 where: bonds (distance) C4'-P energy: -52.338 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -56.452 flat angles P-C4'-P energy: -38.228 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: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -699.161526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.161526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.161526 (E_RNA) where: Base-Base interactions energy: -468.285 where: short stacking energy: -210.665 Base-Backbone interact. energy: -0.217 local terms energy: -230.659155 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -30.636 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: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -700.657255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.657255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.657255 (E_RNA) where: Base-Base interactions energy: -462.514 where: short stacking energy: -208.091 Base-Backbone interact. energy: -1.285 local terms energy: -236.858431 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -64.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -606.677849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.677849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.677849 (E_RNA) where: Base-Base interactions energy: -406.899 where: short stacking energy: -169.768 Base-Backbone interact. energy: -1.183 local terms energy: -198.595802 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -43.838 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: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -623.493536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.493536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.493536 (E_RNA) where: Base-Base interactions energy: -424.637 where: short stacking energy: -189.059 Base-Backbone interact. energy: -1.302 local terms energy: -197.554469 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -48.648 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: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -576.982331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.982331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.982331 (E_RNA) where: Base-Base interactions energy: -382.242 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.888 local terms energy: -193.852596 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -35.530 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: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -455.120454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.120454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.120454 (E_RNA) where: Base-Base interactions energy: -275.821 where: short stacking energy: -140.939 Base-Backbone interact. energy: -0.696 local terms energy: -178.603962 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -37.783 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: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -240.135491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.135491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.135491 (E_RNA) where: Base-Base interactions energy: -104.951 where: short stacking energy: -86.080 Base-Backbone interact. energy: 1.600 local terms energy: -136.783916 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: 0.289 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: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -225.222943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.222943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.222943 (E_RNA) where: Base-Base interactions energy: -97.391 where: short stacking energy: -66.378 Base-Backbone interact. energy: 0.784 local terms energy: -128.615756 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: 0.069 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: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -205.265079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.265079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.265079 (E_RNA) where: Base-Base interactions energy: -67.698 where: short stacking energy: -49.264 Base-Backbone interact. energy: -0.642 local terms energy: -136.925147 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -22.092 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: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -785.153609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.153609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.153609 (E_RNA) where: Base-Base interactions energy: -540.812 where: short stacking energy: -231.933 Base-Backbone interact. energy: 0.185 local terms energy: -244.527304 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -72.026 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: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -698.190368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.190368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.190368 (E_RNA) where: Base-Base interactions energy: -467.026 where: short stacking energy: -214.490 Base-Backbone interact. energy: -1.331 local terms energy: -229.833406 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -67.425 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: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -708.922429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.922429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.922429 (E_RNA) where: Base-Base interactions energy: -477.564 where: short stacking energy: -220.997 Base-Backbone interact. energy: 0.025 local terms energy: -231.383413 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -30.463 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: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -611.458663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.458663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.458663 (E_RNA) where: Base-Base interactions energy: -403.767 where: short stacking energy: -181.830 Base-Backbone interact. energy: 3.585 local terms energy: -211.276557 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -592.936725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.936725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.936725 (E_RNA) where: Base-Base interactions energy: -371.748 where: short stacking energy: -168.138 Base-Backbone interact. energy: 0.118 local terms energy: -221.306877 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -53.763 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -574.190965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.190965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.190965 (E_RNA) where: Base-Base interactions energy: -382.922 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.477 local terms energy: -190.791369 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -39.441 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: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -470.403416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.403416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.403416 (E_RNA) where: Base-Base interactions energy: -280.375 where: short stacking energy: -139.685 Base-Backbone interact. energy: -0.531 local terms energy: -189.497209 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -36.651 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: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -252.329914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.329914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.329914 (E_RNA) where: Base-Base interactions energy: -111.645 where: short stacking energy: -62.660 Base-Backbone interact. energy: -0.312 local terms energy: -140.372138 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -4.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -241.723979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.723979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.723979 (E_RNA) where: Base-Base interactions energy: -100.107 where: short stacking energy: -81.699 Base-Backbone interact. energy: -0.464 local terms energy: -141.153507 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -16.838 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: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -199.638776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.638776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.638776 (E_RNA) where: Base-Base interactions energy: -92.191 where: short stacking energy: -48.916 Base-Backbone interact. energy: -0.707 local terms energy: -106.740939 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: 3.932 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: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -793.336054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.336054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.336054 (E_RNA) where: Base-Base interactions energy: -535.798 where: short stacking energy: -248.300 Base-Backbone interact. energy: -0.775 local terms energy: -256.763263 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -75.082 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: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -722.854387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.854387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.854387 (E_RNA) where: Base-Base interactions energy: -499.063 where: short stacking energy: -227.860 Base-Backbone interact. energy: 0.254 local terms energy: -224.044877 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -60.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -679.971097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.971097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.971097 (E_RNA) where: Base-Base interactions energy: -462.233 where: short stacking energy: -197.857 Base-Backbone interact. energy: -1.268 local terms energy: -216.469521 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -55.121 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: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -607.576758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.576758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.576758 (E_RNA) where: Base-Base interactions energy: -404.446 where: short stacking energy: -178.685 Base-Backbone interact. energy: -3.320 local terms energy: -199.810860 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -44.285 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: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -587.973652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.973652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.973652 (E_RNA) where: Base-Base interactions energy: -392.681 where: short stacking energy: -176.612 Base-Backbone interact. energy: -0.872 local terms energy: -194.420256 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -573.048538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.048538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.048538 (E_RNA) where: Base-Base interactions energy: -390.989 where: short stacking energy: -159.340 Base-Backbone interact. energy: 0.086 local terms energy: -182.145378 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -29.194 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: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -486.843392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.843392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.843392 (E_RNA) where: Base-Base interactions energy: -301.899 where: short stacking energy: -151.349 Base-Backbone interact. energy: -0.439 local terms energy: -184.505822 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -37.041 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: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -301.676211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.676211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.676211 (E_RNA) where: Base-Base interactions energy: -133.467 where: short stacking energy: -93.227 Base-Backbone interact. energy: 1.038 local terms energy: -169.246857 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -212.717432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.717432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.717432 (E_RNA) where: Base-Base interactions energy: -83.628 where: short stacking energy: -64.620 Base-Backbone interact. energy: -0.752 local terms energy: -128.337225 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: 8.408 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: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -191.350413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.350413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.350413 (E_RNA) where: Base-Base interactions energy: -69.073 where: short stacking energy: -59.143 Base-Backbone interact. energy: -0.890 local terms energy: -121.387583 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: 8.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -798.082114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.082114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.082114 (E_RNA) where: Base-Base interactions energy: -547.299 where: short stacking energy: -254.828 Base-Backbone interact. energy: -0.850 local terms energy: -249.932742 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -76.744 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: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -723.385063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.385063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.385063 (E_RNA) where: Base-Base interactions energy: -492.496 where: short stacking energy: -216.826 Base-Backbone interact. energy: 0.047 local terms energy: -230.935222 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -63.007 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: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -697.451080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.451080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.451080 (E_RNA) where: Base-Base interactions energy: -473.356 where: short stacking energy: -214.513 Base-Backbone interact. energy: -2.645 local terms energy: -221.449791 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -63.598 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: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -597.729282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.729282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.729282 (E_RNA) where: Base-Base interactions energy: -398.478 where: short stacking energy: -171.426 Base-Backbone interact. energy: -0.434 local terms energy: -198.816986 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -612.952539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.952539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.952539 (E_RNA) where: Base-Base interactions energy: -406.480 where: short stacking energy: -186.124 Base-Backbone interact. energy: -0.336 local terms energy: -206.136399 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -572.115109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.115109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.115109 (E_RNA) where: Base-Base interactions energy: -387.292 where: short stacking energy: -158.577 Base-Backbone interact. energy: -0.309 local terms energy: -184.513967 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -36.865 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: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -391.243354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.243354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.243354 (E_RNA) where: Base-Base interactions energy: -236.095 where: short stacking energy: -124.937 Base-Backbone interact. energy: -1.658 local terms energy: -153.489632 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -25.629 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: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -210.181289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.181289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.181289 (E_RNA) where: Base-Base interactions energy: -78.918 where: short stacking energy: -65.589 Base-Backbone interact. energy: -1.089 local terms energy: -130.174791 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: 4.833 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: 172 Temperature: 1.300000 Total energy: -206.102065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.102065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.102065 (E_RNA) where: Base-Base interactions energy: -89.587 where: short stacking energy: -78.167 Base-Backbone interact. energy: 1.786 local terms energy: -118.301542 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -2.947 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: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -192.937317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.937317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.937317 (E_RNA) where: Base-Base interactions energy: -62.721 where: short stacking energy: -51.874 Base-Backbone interact. energy: 0.493 local terms energy: -130.709004 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: 7.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -803.650440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.650440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.650440 (E_RNA) where: Base-Base interactions energy: -543.711 where: short stacking energy: -241.789 Base-Backbone interact. energy: -0.016 local terms energy: -259.924146 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -55.106 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -71.020 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: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -722.985897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.985897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.985897 (E_RNA) where: Base-Base interactions energy: -482.477 where: short stacking energy: -230.243 Base-Backbone interact. energy: 0.079 local terms energy: -240.588158 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -68.400 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: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -716.826875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.826875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.826875 (E_RNA) where: Base-Base interactions energy: -487.234 where: short stacking energy: -225.810 Base-Backbone interact. energy: -0.409 local terms energy: -229.184606 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -49.504 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -68.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -637.789275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.789275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.789275 (E_RNA) where: Base-Base interactions energy: -430.891 where: short stacking energy: -196.022 Base-Backbone interact. energy: -0.472 local terms energy: -206.426341 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -49.314 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: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -549.733639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.733639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.733639 (E_RNA) where: Base-Base interactions energy: -368.142 where: short stacking energy: -142.722 Base-Backbone interact. energy: -1.501 local terms energy: -180.090956 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -35.555 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: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -630.881248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.881248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.881248 (E_RNA) where: Base-Base interactions energy: -455.496 where: short stacking energy: -187.704 Base-Backbone interact. energy: -1.531 local terms energy: -173.853988 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -390.872275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.872275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.872275 (E_RNA) where: Base-Base interactions energy: -228.740 where: short stacking energy: -130.191 Base-Backbone interact. energy: -1.312 local terms energy: -160.820264 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -24.853 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: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -247.807382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.807382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.807382 (E_RNA) where: Base-Base interactions energy: -119.288 where: short stacking energy: -71.995 Base-Backbone interact. energy: 0.376 local terms energy: -128.895616 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: 2.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -207.742793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.742793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.742793 (E_RNA) where: Base-Base interactions energy: -67.558 where: short stacking energy: -43.383 Base-Backbone interact. energy: -0.807 local terms energy: -139.377927 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: 13.072 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: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -209.260453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.260453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.260453 (E_RNA) where: Base-Base interactions energy: -81.087 where: short stacking energy: -70.027 Base-Backbone interact. energy: -0.871 local terms energy: -127.302884 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -0.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -786.769834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.769834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.769834 (E_RNA) where: Base-Base interactions energy: -540.721 where: short stacking energy: -228.484 Base-Backbone interact. energy: -0.431 local terms energy: -245.618232 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -68.582 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: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -714.323900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.323900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.323900 (E_RNA) where: Base-Base interactions energy: -475.298 where: short stacking energy: -220.094 Base-Backbone interact. energy: 0.282 local terms energy: -239.308188 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -50.871 flat angles P-C4'-P energy: -34.173 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: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -706.677464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.677464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.677464 (E_RNA) where: Base-Base interactions energy: -483.654 where: short stacking energy: -225.460 Base-Backbone interact. energy: -1.199 local terms energy: -221.825109 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -66.858 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: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -630.455736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.455736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.455736 (E_RNA) where: Base-Base interactions energy: -409.111 where: short stacking energy: -183.619 Base-Backbone interact. energy: 0.165 local terms energy: -221.509599 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -39.086 tors. eta vs tors. theta energy: -49.251 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: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -606.658356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.658356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.658356 (E_RNA) where: Base-Base interactions energy: -406.386 where: short stacking energy: -175.735 Base-Backbone interact. energy: -0.380 local terms energy: -199.892426 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -557.280630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.280630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.280630 (E_RNA) where: Base-Base interactions energy: -372.622 where: short stacking energy: -152.630 Base-Backbone interact. energy: -3.717 local terms energy: -180.941269 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -458.891310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.891310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.891310 (E_RNA) where: Base-Base interactions energy: -262.279 where: short stacking energy: -135.281 Base-Backbone interact. energy: 0.974 local terms energy: -197.586592 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -25.996 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: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -252.341502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.341502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.341502 (E_RNA) where: Base-Base interactions energy: -105.779 where: short stacking energy: -92.013 Base-Backbone interact. energy: -1.369 local terms energy: -145.193309 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -25.117 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: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -214.740956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.740956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.740956 (E_RNA) where: Base-Base interactions energy: -83.259 where: short stacking energy: -59.831 Base-Backbone interact. energy: 1.592 local terms energy: -133.073623 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -2.087 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: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -201.468013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.468013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.468013 (E_RNA) where: Base-Base interactions energy: -75.038 where: short stacking energy: -65.198 Base-Backbone interact. energy: -0.973 local terms energy: -125.456801 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -3.447 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: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -789.516537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.516537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.516537 (E_RNA) where: Base-Base interactions energy: -543.931 where: short stacking energy: -244.974 Base-Backbone interact. energy: -2.140 local terms energy: -243.445111 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -73.189 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: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -731.961149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.961149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.961149 (E_RNA) where: Base-Base interactions energy: -488.637 where: short stacking energy: -248.308 Base-Backbone interact. energy: -1.828 local terms energy: -241.495842 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -73.788 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: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -724.723510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.723510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.723510 (E_RNA) where: Base-Base interactions energy: -493.021 where: short stacking energy: -216.190 Base-Backbone interact. energy: -1.034 local terms energy: -230.668262 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -68.685 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: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -627.935548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.935548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.935548 (E_RNA) where: Base-Base interactions energy: -419.086 where: short stacking energy: -202.990 Base-Backbone interact. energy: -0.559 local terms energy: -208.290527 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -29.865 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: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -609.425027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.425027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.425027 (E_RNA) where: Base-Base interactions energy: -409.948 where: short stacking energy: -182.931 Base-Backbone interact. energy: 0.313 local terms energy: -199.789885 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -561.136871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.136871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.136871 (E_RNA) where: Base-Base interactions energy: -367.301 where: short stacking energy: -169.092 Base-Backbone interact. energy: 1.709 local terms energy: -195.544788 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -42.822 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: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -474.656535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.656535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.656535 (E_RNA) where: Base-Base interactions energy: -289.421 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.466 local terms energy: -184.770393 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -263.987094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.987094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.987094 (E_RNA) where: Base-Base interactions energy: -122.753 where: short stacking energy: -79.700 Base-Backbone interact. energy: -0.596 local terms energy: -140.638278 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -8.819 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: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -227.225880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.225880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.225880 (E_RNA) where: Base-Base interactions energy: -92.565 where: short stacking energy: -74.646 Base-Backbone interact. energy: -2.280 local terms energy: -132.380934 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -2.169 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: 175 Temperature: 1.350000 Total energy: -222.091733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.091733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.091733 (E_RNA) where: Base-Base interactions energy: -81.260 where: short stacking energy: -70.134 Base-Backbone interact. energy: 0.966 local terms energy: -141.797326 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -9.580 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: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -790.995658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.995658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.995658 (E_RNA) where: Base-Base interactions energy: -527.320 where: short stacking energy: -225.283 Base-Backbone interact. energy: -0.412 local terms energy: -263.262863 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -42.798 tors. eta vs tors. theta energy: -75.082 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: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -727.537564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.537564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.537564 (E_RNA) where: Base-Base interactions energy: -480.980 where: short stacking energy: -224.449 Base-Backbone interact. energy: -1.433 local terms energy: -245.125278 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -72.508 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: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -731.176205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.176205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.176205 (E_RNA) where: Base-Base interactions energy: -505.614 where: short stacking energy: -220.752 Base-Backbone interact. energy: 0.245 local terms energy: -225.807460 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -63.229 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: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -622.823284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.823284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.823284 (E_RNA) where: Base-Base interactions energy: -396.790 where: short stacking energy: -197.112 Base-Backbone interact. energy: -2.348 local terms energy: -223.684872 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -53.856 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: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -640.806259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.806259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.806259 (E_RNA) where: Base-Base interactions energy: -429.909 where: short stacking energy: -201.810 Base-Backbone interact. energy: 0.718 local terms energy: -211.614653 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -55.778 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: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -562.651284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.651284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.651284 (E_RNA) where: Base-Base interactions energy: -377.896 where: short stacking energy: -164.225 Base-Backbone interact. energy: 0.034 local terms energy: -184.789367 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -39.766 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: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -492.183242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.183242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.183242 (E_RNA) where: Base-Base interactions energy: -309.550 where: short stacking energy: -152.030 Base-Backbone interact. energy: -0.292 local terms energy: -182.341324 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -263.925909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.925909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.925909 (E_RNA) where: Base-Base interactions energy: -119.169 where: short stacking energy: -81.318 Base-Backbone interact. energy: -1.274 local terms energy: -143.482417 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: 3.597 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: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -251.261202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.261202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.261202 (E_RNA) where: Base-Base interactions energy: -116.384 where: short stacking energy: -71.469 Base-Backbone interact. energy: 0.094 local terms energy: -134.971322 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -17.196 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: 176 Temperature: 1.350000 Total energy: -202.084901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.084901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.084901 (E_RNA) where: Base-Base interactions energy: -78.990 where: short stacking energy: -57.514 Base-Backbone interact. energy: -0.619 local terms energy: -122.476269 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: 4.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -791.613441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.613441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.613441 (E_RNA) where: Base-Base interactions energy: -548.212 where: short stacking energy: -227.812 Base-Backbone interact. energy: 2.531 local terms energy: -245.932329 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -72.843 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: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -729.673139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.673139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.673139 (E_RNA) where: Base-Base interactions energy: -490.047 where: short stacking energy: -225.384 Base-Backbone interact. energy: -0.470 local terms energy: -239.156714 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -67.219 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: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -698.165035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.165035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.165035 (E_RNA) where: Base-Base interactions energy: -463.475 where: short stacking energy: -218.995 Base-Backbone interact. energy: -0.647 local terms energy: -234.043008 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -64.349 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: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -645.777621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.777621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.777621 (E_RNA) where: Base-Base interactions energy: -432.144 where: short stacking energy: -184.564 Base-Backbone interact. energy: -1.619 local terms energy: -212.013885 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -586.860277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.860277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.860277 (E_RNA) where: Base-Base interactions energy: -380.999 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.677 local terms energy: -205.184010 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -48.227 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: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -547.111656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.111656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.111656 (E_RNA) where: Base-Base interactions energy: -354.642 where: short stacking energy: -148.887 Base-Backbone interact. energy: -0.469 local terms energy: -192.001218 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -34.554 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: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -509.270115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.270115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.270115 (E_RNA) where: Base-Base interactions energy: -323.896 where: short stacking energy: -173.328 Base-Backbone interact. energy: -0.747 local terms energy: -184.626737 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -42.128 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: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -230.363751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.363751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.363751 (E_RNA) where: Base-Base interactions energy: -99.781 where: short stacking energy: -77.965 Base-Backbone interact. energy: -1.088 local terms energy: -129.494793 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -0.586 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: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -229.436978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.436978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.436978 (E_RNA) where: Base-Base interactions energy: -98.650 where: short stacking energy: -67.334 Base-Backbone interact. energy: 1.625 local terms energy: -132.411789 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -2.532 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: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -224.322372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.322372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.322372 (E_RNA) where: Base-Base interactions energy: -99.055 where: short stacking energy: -69.174 Base-Backbone interact. energy: -1.011 local terms energy: -124.257038 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: 7.423 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: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -799.529394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.529394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.529394 (E_RNA) where: Base-Base interactions energy: -535.084 where: short stacking energy: -229.716 Base-Backbone interact. energy: -1.970 local terms energy: -262.475381 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -41.886 tors. eta vs tors. theta energy: -76.791 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: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -723.673144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.673144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.673144 (E_RNA) where: Base-Base interactions energy: -494.005 where: short stacking energy: -223.958 Base-Backbone interact. energy: -0.344 local terms energy: -229.323908 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -22.903 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: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -704.840581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.840581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.840581 (E_RNA) where: Base-Base interactions energy: -468.771 where: short stacking energy: -220.867 Base-Backbone interact. energy: -2.037 local terms energy: -234.032726 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -68.391 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: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -657.471143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.471143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.471143 (E_RNA) where: Base-Base interactions energy: -443.996 where: short stacking energy: -192.699 Base-Backbone interact. energy: -0.307 local terms energy: -213.167810 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -37.743 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -613.114110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.114110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.114110 (E_RNA) where: Base-Base interactions energy: -421.177 where: short stacking energy: -186.628 Base-Backbone interact. energy: -2.080 local terms energy: -189.856721 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -42.808 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: 178 Temperature: 1.150000 Total energy: -535.294034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.294034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.294034 (E_RNA) where: Base-Base interactions energy: -344.606 where: short stacking energy: -159.790 Base-Backbone interact. energy: -0.746 local terms energy: -189.941969 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -39.901 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: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -475.406318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.406318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.406318 (E_RNA) where: Base-Base interactions energy: -298.634 where: short stacking energy: -146.666 Base-Backbone interact. energy: -0.685 local terms energy: -176.087279 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -35.141 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: 178 Temperature: 1.250000 Total energy: -277.590963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.590963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.590963 (E_RNA) where: Base-Base interactions energy: -127.139 where: short stacking energy: -88.078 Base-Backbone interact. energy: -0.647 local terms energy: -149.805454 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -6.459 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: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -219.122294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.122294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.122294 (E_RNA) where: Base-Base interactions energy: -79.419 where: short stacking energy: -62.340 Base-Backbone interact. energy: -0.142 local terms energy: -139.560960 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: 0.748 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: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -194.111751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.111751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.111751 (E_RNA) where: Base-Base interactions energy: -67.024 where: short stacking energy: -54.793 Base-Backbone interact. energy: 1.917 local terms energy: -129.004385 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: 2.220 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: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -804.573891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.573891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.573891 (E_RNA) where: Base-Base interactions energy: -549.243 where: short stacking energy: -251.025 Base-Backbone interact. energy: -0.900 local terms energy: -254.431123 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -51.729 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -77.020 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: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -726.975607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.975607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.975607 (E_RNA) where: Base-Base interactions energy: -482.919 where: short stacking energy: -222.911 Base-Backbone interact. energy: -1.592 local terms energy: -242.464298 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -71.369 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: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -689.549182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.549182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.549182 (E_RNA) where: Base-Base interactions energy: -469.649 where: short stacking energy: -201.481 Base-Backbone interact. energy: 0.306 local terms energy: -220.205644 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -58.844 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: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -662.964230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.964230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.964230 (E_RNA) where: Base-Base interactions energy: -441.121 where: short stacking energy: -202.450 Base-Backbone interact. energy: -1.361 local terms energy: -220.482213 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -52.680 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: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -610.235196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.235196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.235196 (E_RNA) where: Base-Base interactions energy: -406.910 where: short stacking energy: -187.699 Base-Backbone interact. energy: -0.801 local terms energy: -202.524004 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -53.693 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: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -528.917929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.917929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.917929 (E_RNA) where: Base-Base interactions energy: -330.516 where: short stacking energy: -139.383 Base-Backbone interact. energy: -0.773 local terms energy: -197.628804 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -34.078 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: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -507.786474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.786474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.786474 (E_RNA) where: Base-Base interactions energy: -305.016 where: short stacking energy: -158.617 Base-Backbone interact. energy: -1.288 local terms energy: -201.482576 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -283.131362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.131362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.131362 (E_RNA) where: Base-Base interactions energy: -139.422 where: short stacking energy: -93.008 Base-Backbone interact. energy: -0.071 local terms energy: -143.638173 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -25.665 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: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -262.500246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.500246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.500246 (E_RNA) where: Base-Base interactions energy: -137.320 where: short stacking energy: -87.350 Base-Backbone interact. energy: -0.864 local terms energy: -124.316520 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -17.820 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: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -190.188424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.188424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.188424 (E_RNA) where: Base-Base interactions energy: -48.629 where: short stacking energy: -51.029 Base-Backbone interact. energy: 0.788 local terms energy: -142.346905 where: bonds (distance) C4'-P energy: -49.980 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: 0.353 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: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -801.559518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.559518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.559518 (E_RNA) where: Base-Base interactions energy: -548.341 where: short stacking energy: -248.397 Base-Backbone interact. energy: -0.937 local terms energy: -252.281616 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -53.525 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -78.262 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: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -704.793994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.793994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.793994 (E_RNA) where: Base-Base interactions energy: -474.478 where: short stacking energy: -214.766 Base-Backbone interact. energy: -1.612 local terms energy: -228.704176 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -62.112 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: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -679.142036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.142036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.142036 (E_RNA) where: Base-Base interactions energy: -469.862 where: short stacking energy: -212.849 Base-Backbone interact. energy: -0.434 local terms energy: -208.846311 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -58.449 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: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -668.555818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.555818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.555818 (E_RNA) where: Base-Base interactions energy: -455.787 where: short stacking energy: -193.871 Base-Backbone interact. energy: 0.078 local terms energy: -212.847545 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -56.070 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: 180 Temperature: 1.100000 Total energy: -567.932252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.932252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.932252 (E_RNA) where: Base-Base interactions energy: -371.445 where: short stacking energy: -178.153 Base-Backbone interact. energy: 2.085 local terms energy: -198.571490 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -54.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -555.006080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.006080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.006080 (E_RNA) where: Base-Base interactions energy: -363.912 where: short stacking energy: -153.783 Base-Backbone interact. energy: -2.689 local terms energy: -188.404768 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -490.500713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.500713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.500713 (E_RNA) where: Base-Base interactions energy: -289.494 where: short stacking energy: -149.112 Base-Backbone interact. energy: -0.106 local terms energy: -200.900381 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -40.146 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: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -252.794937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.794937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.794937 (E_RNA) where: Base-Base interactions energy: -121.903 where: short stacking energy: -78.547 Base-Backbone interact. energy: 1.933 local terms energy: -132.825581 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -2.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -217.592517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.592517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.592517 (E_RNA) where: Base-Base interactions energy: -81.382 where: short stacking energy: -62.809 Base-Backbone interact. energy: 1.653 local terms energy: -137.862949 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -8.191 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: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -239.213580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.213580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.213580 (E_RNA) where: Base-Base interactions energy: -104.543 where: short stacking energy: -56.705 Base-Backbone interact. energy: -1.386 local terms energy: -133.284003 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: 2.930 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: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -787.588030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.588030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.588030 (E_RNA) where: Base-Base interactions energy: -536.622 where: short stacking energy: -241.541 Base-Backbone interact. energy: -0.231 local terms energy: -250.735613 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -72.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -709.120533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.120533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.120533 (E_RNA) where: Base-Base interactions energy: -477.918 where: short stacking energy: -203.078 Base-Backbone interact. energy: -2.062 local terms energy: -229.140145 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -60.566 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: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -690.489314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.489314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.489314 (E_RNA) where: Base-Base interactions energy: -456.613 where: short stacking energy: -205.682 Base-Backbone interact. energy: 0.663 local terms energy: -234.539438 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -39.815 tors. eta vs tors. theta energy: -59.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -659.601128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.601128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.601128 (E_RNA) where: Base-Base interactions energy: -437.030 where: short stacking energy: -192.673 Base-Backbone interact. energy: 1.192 local terms energy: -223.763160 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -55.219 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: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -543.410003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.410003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.410003 (E_RNA) where: Base-Base interactions energy: -353.515 where: short stacking energy: -155.049 Base-Backbone interact. energy: -0.186 local terms energy: -189.709225 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -536.150021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.150021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.150021 (E_RNA) where: Base-Base interactions energy: -355.600 where: short stacking energy: -158.162 Base-Backbone interact. energy: -2.148 local terms energy: -178.401906 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -486.649463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.649463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.649463 (E_RNA) where: Base-Base interactions energy: -292.343 where: short stacking energy: -157.455 Base-Backbone interact. energy: -1.362 local terms energy: -192.944405 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -37.656 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: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -229.539097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.539097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.539097 (E_RNA) where: Base-Base interactions energy: -89.740 where: short stacking energy: -68.776 Base-Backbone interact. energy: -1.455 local terms energy: -138.343889 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -6.211 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: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -217.764549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.764549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.764549 (E_RNA) where: Base-Base interactions energy: -92.593 where: short stacking energy: -75.945 Base-Backbone interact. energy: -0.683 local terms energy: -124.487705 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: 15.995 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: 181 Temperature: 1.350000 Total energy: -213.000725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.000725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.000725 (E_RNA) where: Base-Base interactions energy: -96.776 where: short stacking energy: -69.899 Base-Backbone interact. energy: 0.536 local terms energy: -116.760625 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: 4.829 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: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -789.126687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.126687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.126687 (E_RNA) where: Base-Base interactions energy: -548.059 where: short stacking energy: -239.408 Base-Backbone interact. energy: -0.707 local terms energy: -240.359986 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -51.550 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -75.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -717.161738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.161738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.161738 (E_RNA) where: Base-Base interactions energy: -490.198 where: short stacking energy: -220.232 Base-Backbone interact. energy: -1.856 local terms energy: -225.107885 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -59.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -677.604432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.604432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.604432 (E_RNA) where: Base-Base interactions energy: -453.272 where: short stacking energy: -206.985 Base-Backbone interact. energy: -0.044 local terms energy: -224.288495 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -60.112 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: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -671.773046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.773046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.773046 (E_RNA) where: Base-Base interactions energy: -442.656 where: short stacking energy: -200.073 Base-Backbone interact. energy: 0.196 local terms energy: -229.312981 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -50.610 flat angles C4'-P-C4' energy: -52.554 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -58.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -543.347627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.347627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.347627 (E_RNA) where: Base-Base interactions energy: -354.291 where: short stacking energy: -155.212 Base-Backbone interact. energy: -1.366 local terms energy: -187.690742 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -31.958 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: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -530.838758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.838758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.838758 (E_RNA) where: Base-Base interactions energy: -333.982 where: short stacking energy: -175.222 Base-Backbone interact. energy: -2.263 local terms energy: -194.594215 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -491.670741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.670741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.670741 (E_RNA) where: Base-Base interactions energy: -316.196 where: short stacking energy: -171.439 Base-Backbone interact. energy: 0.131 local terms energy: -175.605168 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -303.099598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.099598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.099598 (E_RNA) where: Base-Base interactions energy: -154.001 where: short stacking energy: -77.997 Base-Backbone interact. energy: 0.489 local terms energy: -149.588341 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -3.505 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: 182 Temperature: 1.300000 Total energy: -217.130341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.130341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.130341 (E_RNA) where: Base-Base interactions energy: -77.247 where: short stacking energy: -57.205 Base-Backbone interact. energy: -0.683 local terms energy: -139.199492 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -14.513 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: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -199.597853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.597853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.597853 (E_RNA) where: Base-Base interactions energy: -93.217 where: short stacking energy: -75.852 Base-Backbone interact. energy: -1.509 local terms energy: -104.872288 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: 4.423 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: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -788.060330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.060330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.060330 (E_RNA) where: Base-Base interactions energy: -529.650 where: short stacking energy: -237.172 Base-Backbone interact. energy: -0.725 local terms energy: -257.685078 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -74.396 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: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -723.323692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.323692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.323692 (E_RNA) where: Base-Base interactions energy: -476.926 where: short stacking energy: -203.182 Base-Backbone interact. energy: -2.541 local terms energy: -243.856171 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -64.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -664.618435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.618435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.618435 (E_RNA) where: Base-Base interactions energy: -435.588 where: short stacking energy: -201.760 Base-Backbone interact. energy: -0.917 local terms energy: -228.114019 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -64.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -633.339759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.339759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.339759 (E_RNA) where: Base-Base interactions energy: -417.629 where: short stacking energy: -196.430 Base-Backbone interact. energy: -0.703 local terms energy: -215.007695 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -51.060 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -53.647 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: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -580.265383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.265383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.265383 (E_RNA) where: Base-Base interactions energy: -383.584 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.415 local terms energy: -196.265998 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -48.174 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: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -559.797004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.797004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.797004 (E_RNA) where: Base-Base interactions energy: -367.062 where: short stacking energy: -165.231 Base-Backbone interact. energy: -2.346 local terms energy: -190.388536 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -51.427 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -40.804 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: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -480.654889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.654889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.654889 (E_RNA) where: Base-Base interactions energy: -288.622 where: short stacking energy: -155.435 Base-Backbone interact. energy: 0.604 local terms energy: -192.636442 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -46.426 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: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -225.930798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.930798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.930798 (E_RNA) where: Base-Base interactions energy: -89.006 where: short stacking energy: -64.223 Base-Backbone interact. energy: 0.202 local terms energy: -137.126529 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: 1.061 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: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -240.611501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.611501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.611501 (E_RNA) where: Base-Base interactions energy: -114.257 where: short stacking energy: -79.158 Base-Backbone interact. energy: 2.173 local terms energy: -128.527671 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -23.453 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: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -246.265043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.265043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.265043 (E_RNA) where: Base-Base interactions energy: -118.590 where: short stacking energy: -72.984 Base-Backbone interact. energy: -0.493 local terms energy: -127.181236 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -5.678 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: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -777.529441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.529441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.529441 (E_RNA) where: Base-Base interactions energy: -519.780 where: short stacking energy: -223.919 Base-Backbone interact. energy: -1.263 local terms energy: -256.486564 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -54.785 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -72.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -716.334405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.334405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.334405 (E_RNA) where: Base-Base interactions energy: -477.013 where: short stacking energy: -216.233 Base-Backbone interact. energy: -0.483 local terms energy: -238.839006 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -67.810 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: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -670.991645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.991645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.991645 (E_RNA) where: Base-Base interactions energy: -450.270 where: short stacking energy: -203.778 Base-Backbone interact. energy: -0.809 local terms energy: -219.912426 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -52.026 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: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -636.092558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.092558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.092558 (E_RNA) where: Base-Base interactions energy: -432.760 where: short stacking energy: -195.971 Base-Backbone interact. energy: 0.200 local terms energy: -203.532138 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -45.739 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: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -569.023740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.023740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.023740 (E_RNA) where: Base-Base interactions energy: -386.485 where: short stacking energy: -158.567 Base-Backbone interact. energy: -1.424 local terms energy: -181.114349 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -38.163 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: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -611.269677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.269677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.269677 (E_RNA) where: Base-Base interactions energy: -419.835 where: short stacking energy: -164.897 Base-Backbone interact. energy: 0.574 local terms energy: -192.008650 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -475.804151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.804151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.804151 (E_RNA) where: Base-Base interactions energy: -295.995 where: short stacking energy: -152.548 Base-Backbone interact. energy: 3.365 local terms energy: -183.173779 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -265.171951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.171951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.171951 (E_RNA) where: Base-Base interactions energy: -105.927 where: short stacking energy: -81.306 Base-Backbone interact. energy: 1.447 local terms energy: -160.692314 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -47.468 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -9.409 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: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -258.594805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.594805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.594805 (E_RNA) where: Base-Base interactions energy: -122.023 where: short stacking energy: -78.142 Base-Backbone interact. energy: -0.016 local terms energy: -136.555574 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -221.932657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.932657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.932657 (E_RNA) where: Base-Base interactions energy: -89.091 where: short stacking energy: -76.820 Base-Backbone interact. energy: -1.554 local terms energy: -131.287839 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -6.314 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: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -782.177444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.177444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.177444 (E_RNA) where: Base-Base interactions energy: -544.893 where: short stacking energy: -242.180 Base-Backbone interact. energy: -0.971 local terms energy: -236.313787 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -75.635 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: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -736.795935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.795935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.795935 (E_RNA) where: Base-Base interactions energy: -492.624 where: short stacking energy: -215.214 Base-Backbone interact. energy: -1.749 local terms energy: -242.422686 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -56.901 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -63.410 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: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -682.627620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.627620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.627620 (E_RNA) where: Base-Base interactions energy: -452.050 where: short stacking energy: -199.100 Base-Backbone interact. energy: -0.728 local terms energy: -229.850062 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -57.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -617.387976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.387976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.387976 (E_RNA) where: Base-Base interactions energy: -400.435 where: short stacking energy: -172.948 Base-Backbone interact. energy: -1.718 local terms energy: -215.234874 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -45.866 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: 185 Temperature: 1.100000 Total energy: -542.721110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.721110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.721110 (E_RNA) where: Base-Base interactions energy: -335.450 where: short stacking energy: -175.026 Base-Backbone interact. energy: -1.703 local terms energy: -205.568342 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -578.982448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.982448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.982448 (E_RNA) where: Base-Base interactions energy: -377.417 where: short stacking energy: -146.329 Base-Backbone interact. energy: -1.381 local terms energy: -200.184627 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -40.124 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: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -495.684532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.684532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.684532 (E_RNA) where: Base-Base interactions energy: -299.896 where: short stacking energy: -155.180 Base-Backbone interact. energy: -1.003 local terms energy: -194.785376 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -240.094116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.094116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.094116 (E_RNA) where: Base-Base interactions energy: -106.243 where: short stacking energy: -78.231 Base-Backbone interact. energy: -0.097 local terms energy: -133.754034 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -5.564 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: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -238.723077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.723077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.723077 (E_RNA) where: Base-Base interactions energy: -96.221 where: short stacking energy: -66.093 Base-Backbone interact. energy: 0.521 local terms energy: -143.023385 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -2.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -218.101590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.101590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.101590 (E_RNA) where: Base-Base interactions energy: -95.835 where: short stacking energy: -78.780 Base-Backbone interact. energy: -0.895 local terms energy: -121.372111 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -3.901 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: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -796.369698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.369698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.369698 (E_RNA) where: Base-Base interactions energy: -536.945 where: short stacking energy: -241.607 Base-Backbone interact. energy: -0.422 local terms energy: -259.002247 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -75.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -702.326864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.326864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.326864 (E_RNA) where: Base-Base interactions energy: -461.451 where: short stacking energy: -208.493 Base-Backbone interact. energy: -2.072 local terms energy: -238.803920 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -65.987 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: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -655.546637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.546637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.546637 (E_RNA) where: Base-Base interactions energy: -426.370 where: short stacking energy: -192.336 Base-Backbone interact. energy: -0.006 local terms energy: -229.170644 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -52.141 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -64.518 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: 186 Temperature: 1.050000 Total energy: -656.916238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.916238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.916238 (E_RNA) where: Base-Base interactions energy: -433.528 where: short stacking energy: -204.019 Base-Backbone interact. energy: -0.467 local terms energy: -222.920785 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -54.711 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: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -601.217243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.217243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.217243 (E_RNA) where: Base-Base interactions energy: -409.708 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.270 local terms energy: -191.239223 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -34.303 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: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -534.183456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.183456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.183456 (E_RNA) where: Base-Base interactions energy: -346.859 where: short stacking energy: -153.424 Base-Backbone interact. energy: -1.000 local terms energy: -186.324235 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -38.254 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: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -476.639016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.639016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.639016 (E_RNA) where: Base-Base interactions energy: -291.222 where: short stacking energy: -152.214 Base-Backbone interact. energy: -1.377 local terms energy: -184.040203 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -44.045 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: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -288.646625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.646625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.646625 (E_RNA) where: Base-Base interactions energy: -138.685 where: short stacking energy: -74.668 Base-Backbone interact. energy: -1.407 local terms energy: -148.554616 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -4.999 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: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -245.458420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.458420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.458420 (E_RNA) where: Base-Base interactions energy: -118.573 where: short stacking energy: -69.936 Base-Backbone interact. energy: -0.142 local terms energy: -126.744278 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: 5.892 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: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -202.218507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.218507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.218507 (E_RNA) where: Base-Base interactions energy: -66.470 where: short stacking energy: -52.782 Base-Backbone interact. energy: -0.260 local terms energy: -135.488381 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -789.401912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.401912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.401912 (E_RNA) where: Base-Base interactions energy: -537.108 where: short stacking energy: -244.571 Base-Backbone interact. energy: 0.849 local terms energy: -253.142763 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -74.034 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: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -700.221193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.221193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.221193 (E_RNA) where: Base-Base interactions energy: -483.343 where: short stacking energy: -205.964 Base-Backbone interact. energy: -1.771 local terms energy: -215.108015 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -61.614 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: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -651.620488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.620488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.620488 (E_RNA) where: Base-Base interactions energy: -430.996 where: short stacking energy: -203.274 Base-Backbone interact. energy: -1.008 local terms energy: -219.616820 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -57.253 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: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -667.079979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.079979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.079979 (E_RNA) where: Base-Base interactions energy: -437.586 where: short stacking energy: -206.478 Base-Backbone interact. energy: -0.138 local terms energy: -229.355301 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -49.791 flat angles P-C4'-P energy: -31.897 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: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -576.342055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.342055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.342055 (E_RNA) where: Base-Base interactions energy: -367.005 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.440 local terms energy: -208.897232 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -509.980810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.980810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.980810 (E_RNA) where: Base-Base interactions energy: -328.996 where: short stacking energy: -145.219 Base-Backbone interact. energy: -0.904 local terms energy: -180.080918 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -25.491 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: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -486.047163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.047163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.047163 (E_RNA) where: Base-Base interactions energy: -308.378 where: short stacking energy: -137.762 Base-Backbone interact. energy: -0.451 local terms energy: -177.218175 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -30.056 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: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -307.873368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.873368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.873368 (E_RNA) where: Base-Base interactions energy: -175.039 where: short stacking energy: -92.753 Base-Backbone interact. energy: -1.544 local terms energy: -131.290293 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -6.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -273.694725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.694725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.694725 (E_RNA) where: Base-Base interactions energy: -124.079 where: short stacking energy: -70.785 Base-Backbone interact. energy: -0.052 local terms energy: -149.564315 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: 0.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -223.774645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.774645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.774645 (E_RNA) where: Base-Base interactions energy: -101.871 where: short stacking energy: -79.982 Base-Backbone interact. energy: 1.239 local terms energy: -123.141707 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: 2.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -781.567296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.567296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.567296 (E_RNA) where: Base-Base interactions energy: -534.869 where: short stacking energy: -231.620 Base-Backbone interact. energy: 0.830 local terms energy: -247.528176 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -71.351 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: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -700.405343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.405343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.405343 (E_RNA) where: Base-Base interactions energy: -466.351 where: short stacking energy: -211.918 Base-Backbone interact. energy: -1.097 local terms energy: -232.957563 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -58.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -666.141240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.141240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.141240 (E_RNA) where: Base-Base interactions energy: -437.700 where: short stacking energy: -200.783 Base-Backbone interact. energy: -0.167 local terms energy: -228.274585 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -59.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -624.677799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.677799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.677799 (E_RNA) where: Base-Base interactions energy: -417.407 where: short stacking energy: -183.913 Base-Backbone interact. energy: -1.157 local terms energy: -206.113555 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -51.910 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: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -603.816180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.816180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.816180 (E_RNA) where: Base-Base interactions energy: -392.303 where: short stacking energy: -184.750 Base-Backbone interact. energy: 4.418 local terms energy: -215.931656 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -49.602 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: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -571.256235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.256235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.256235 (E_RNA) where: Base-Base interactions energy: -381.740 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.853 local terms energy: -188.663386 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -456.355806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.355806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.355806 (E_RNA) where: Base-Base interactions energy: -288.228 where: short stacking energy: -136.624 Base-Backbone interact. energy: 5.252 local terms energy: -173.379911 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -30.128 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: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -363.646258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.646258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.646258 (E_RNA) where: Base-Base interactions energy: -215.051 where: short stacking energy: -107.638 Base-Backbone interact. energy: 2.018 local terms energy: -150.613358 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -18.581 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: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -297.780420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.780420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.780420 (E_RNA) where: Base-Base interactions energy: -130.908 where: short stacking energy: -71.997 Base-Backbone interact. energy: -0.282 local terms energy: -166.590773 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -27.587 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: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -213.498463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.498463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.498463 (E_RNA) where: Base-Base interactions energy: -73.919 where: short stacking energy: -73.034 Base-Backbone interact. energy: -0.287 local terms energy: -139.292535 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -4.349 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: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -785.818618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.818618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.818618 (E_RNA) where: Base-Base interactions energy: -534.714 where: short stacking energy: -240.554 Base-Backbone interact. energy: -0.644 local terms energy: -250.461508 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -70.513 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: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -702.404301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.404301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.404301 (E_RNA) where: Base-Base interactions energy: -463.802 where: short stacking energy: -212.970 Base-Backbone interact. energy: -0.232 local terms energy: -238.369538 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -27.095 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: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -668.247577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.247577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.247577 (E_RNA) where: Base-Base interactions energy: -448.145 where: short stacking energy: -215.287 Base-Backbone interact. energy: -0.391 local terms energy: -219.711538 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -36.123 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: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -610.193923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.193923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.193923 (E_RNA) where: Base-Base interactions energy: -402.675 where: short stacking energy: -181.405 Base-Backbone interact. energy: 2.199 local terms energy: -209.717781 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -49.866 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: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -604.608950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.608950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.608950 (E_RNA) where: Base-Base interactions energy: -401.506 where: short stacking energy: -175.506 Base-Backbone interact. energy: -0.397 local terms energy: -202.705580 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -46.038 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: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -593.412959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.412959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.412959 (E_RNA) where: Base-Base interactions energy: -392.402 where: short stacking energy: -174.266 Base-Backbone interact. energy: -0.984 local terms energy: -200.026463 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -39.232 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: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -490.879703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.879703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.879703 (E_RNA) where: Base-Base interactions energy: -300.784 where: short stacking energy: -135.364 Base-Backbone interact. energy: -0.713 local terms energy: -189.383043 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -382.595482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.595482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.595482 (E_RNA) where: Base-Base interactions energy: -219.549 where: short stacking energy: -112.556 Base-Backbone interact. energy: -4.387 local terms energy: -158.658888 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -45.075 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -24.343 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: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -270.105659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.105659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.105659 (E_RNA) where: Base-Base interactions energy: -125.812 where: short stacking energy: -77.328 Base-Backbone interact. energy: 0.636 local terms energy: -144.929763 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -9.473 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: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -196.461038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.461038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.461038 (E_RNA) where: Base-Base interactions energy: -71.598 where: short stacking energy: -63.199 Base-Backbone interact. energy: -0.849 local terms energy: -124.013451 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: 4.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -783.311170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.311170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.311170 (E_RNA) where: Base-Base interactions energy: -525.494 where: short stacking energy: -225.337 Base-Backbone interact. energy: -1.106 local terms energy: -256.711976 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -55.136 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -74.836 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: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -693.906325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.906325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.906325 (E_RNA) where: Base-Base interactions energy: -465.818 where: short stacking energy: -208.848 Base-Backbone interact. energy: -0.952 local terms energy: -227.136759 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -57.632 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: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -684.742168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.742168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.742168 (E_RNA) where: Base-Base interactions energy: -443.355 where: short stacking energy: -209.941 Base-Backbone interact. energy: -0.908 local terms energy: -240.479472 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -38.139 tors. eta vs tors. theta energy: -66.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -620.867897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.867897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.867897 (E_RNA) where: Base-Base interactions energy: -421.125 where: short stacking energy: -179.818 Base-Backbone interact. energy: -1.653 local terms energy: -198.090451 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -46.893 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -37.106 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: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -622.562830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.562830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.562830 (E_RNA) where: Base-Base interactions energy: -410.856 where: short stacking energy: -193.382 Base-Backbone interact. energy: -0.606 local terms energy: -211.099967 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -53.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -524.555956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.555956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.555956 (E_RNA) where: Base-Base interactions energy: -326.983 where: short stacking energy: -148.231 Base-Backbone interact. energy: -2.220 local terms energy: -195.353293 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -52.788 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -31.883 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: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -493.114403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.114403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.114403 (E_RNA) where: Base-Base interactions energy: -312.168 where: short stacking energy: -147.783 Base-Backbone interact. energy: -1.469 local terms energy: -179.477391 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -35.017 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: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -383.191100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.191100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.191100 (E_RNA) where: Base-Base interactions energy: -217.513 where: short stacking energy: -113.871 Base-Backbone interact. energy: -1.098 local terms energy: -164.580103 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -18.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -244.565714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.565714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.565714 (E_RNA) where: Base-Base interactions energy: -91.462 where: short stacking energy: -89.090 Base-Backbone interact. energy: -0.087 local terms energy: -153.016997 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -8.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -244.826488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.826488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.826488 (E_RNA) where: Base-Base interactions energy: -119.675 where: short stacking energy: -81.229 Base-Backbone interact. energy: -1.139 local terms energy: -124.012048 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -14.137 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: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -793.874840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.874840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.874840 (E_RNA) where: Base-Base interactions energy: -533.940 where: short stacking energy: -245.250 Base-Backbone interact. energy: -1.406 local terms energy: -258.529014 where: bonds (distance) C4'-P energy: -48.906 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -75.121 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: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -717.184057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.184057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.184057 (E_RNA) where: Base-Base interactions energy: -465.420 where: short stacking energy: -220.552 Base-Backbone interact. energy: 0.262 local terms energy: -252.026332 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -52.873 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -69.622 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: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -691.362910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.362910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.362910 (E_RNA) where: Base-Base interactions energy: -467.671 where: short stacking energy: -191.238 Base-Backbone interact. energy: -0.115 local terms energy: -223.576758 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -53.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -648.159033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.159033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.159033 (E_RNA) where: Base-Base interactions energy: -430.820 where: short stacking energy: -193.486 Base-Backbone interact. energy: -1.654 local terms energy: -215.685431 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -56.088 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: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -590.253837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.253837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.253837 (E_RNA) where: Base-Base interactions energy: -388.501 where: short stacking energy: -184.379 Base-Backbone interact. energy: -0.365 local terms energy: -201.388303 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -53.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -528.758711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.758711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.758711 (E_RNA) where: Base-Base interactions energy: -356.106 where: short stacking energy: -139.186 Base-Backbone interact. energy: -1.740 local terms energy: -170.913523 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -31.291 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: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -498.280834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.280834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.280834 (E_RNA) where: Base-Base interactions energy: -303.671 where: short stacking energy: -159.100 Base-Backbone interact. energy: -2.008 local terms energy: -192.602815 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -47.300 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: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -371.296815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.296815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.296815 (E_RNA) where: Base-Base interactions energy: -228.256 where: short stacking energy: -101.657 Base-Backbone interact. energy: -1.741 local terms energy: -141.300098 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -9.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -273.697812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.697812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.697812 (E_RNA) where: Base-Base interactions energy: -117.877 where: short stacking energy: -76.530 Base-Backbone interact. energy: 3.895 local terms energy: -159.715710 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -15.604 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: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -234.710932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.710932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.710932 (E_RNA) where: Base-Base interactions energy: -102.269 where: short stacking energy: -61.363 Base-Backbone interact. energy: 0.801 local terms energy: -133.242568 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -1.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -793.950152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.950152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.950152 (E_RNA) where: Base-Base interactions energy: -541.777 where: short stacking energy: -245.342 Base-Backbone interact. energy: -0.643 local terms energy: -251.529951 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -74.676 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: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -730.300660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.300660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.300660 (E_RNA) where: Base-Base interactions energy: -483.186 where: short stacking energy: -225.202 Base-Backbone interact. energy: 0.393 local terms energy: -247.507930 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -65.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -623.182084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.182084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.182084 (E_RNA) where: Base-Base interactions energy: -423.322 where: short stacking energy: -183.704 Base-Backbone interact. energy: -2.004 local terms energy: -197.855848 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -44.626 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: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -669.224418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.224418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.224418 (E_RNA) where: Base-Base interactions energy: -447.597 where: short stacking energy: -184.756 Base-Backbone interact. energy: -0.584 local terms energy: -221.043093 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -49.145 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: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -575.341641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.341641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.341641 (E_RNA) where: Base-Base interactions energy: -359.649 where: short stacking energy: -167.289 Base-Backbone interact. energy: 1.111 local terms energy: -216.802696 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -549.469087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.469087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.469087 (E_RNA) where: Base-Base interactions energy: -359.902 where: short stacking energy: -156.347 Base-Backbone interact. energy: 0.830 local terms energy: -190.397654 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -34.825 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: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -474.618793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.618793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.618793 (E_RNA) where: Base-Base interactions energy: -315.029 where: short stacking energy: -154.535 Base-Backbone interact. energy: 0.320 local terms energy: -159.910243 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -377.762445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.762445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.762445 (E_RNA) where: Base-Base interactions energy: -214.404 where: short stacking energy: -107.596 Base-Backbone interact. energy: 1.964 local terms energy: -165.322808 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -46.820 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -241.598071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.598071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.598071 (E_RNA) where: Base-Base interactions energy: -97.696 where: short stacking energy: -78.717 Base-Backbone interact. energy: -1.039 local terms energy: -142.863765 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: 8.065 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: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -202.225844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.225844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.225844 (E_RNA) where: Base-Base interactions energy: -67.907 where: short stacking energy: -50.130 Base-Backbone interact. energy: 1.175 local terms energy: -135.494208 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: 0.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -780.512778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.512778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.512778 (E_RNA) where: Base-Base interactions energy: -528.934 where: short stacking energy: -237.317 Base-Backbone interact. energy: -0.852 local terms energy: -250.727307 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -73.782 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: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -727.827658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.827658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.827658 (E_RNA) where: Base-Base interactions energy: -487.417 where: short stacking energy: -222.271 Base-Backbone interact. energy: 0.041 local terms energy: -240.451537 where: bonds (distance) C4'-P energy: -51.319 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -64.637 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: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -634.583472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.583472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.583472 (E_RNA) where: Base-Base interactions energy: -415.406 where: short stacking energy: -190.834 Base-Backbone interact. energy: -1.054 local terms energy: -218.124108 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -50.119 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: 193 Temperature: 1.050000 Total energy: -624.245226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.245226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.245226 (E_RNA) where: Base-Base interactions energy: -417.699 where: short stacking energy: -182.596 Base-Backbone interact. energy: -1.861 local terms energy: -204.684376 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -48.562 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: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -643.591501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.591501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.591501 (E_RNA) where: Base-Base interactions energy: -429.078 where: short stacking energy: -181.733 Base-Backbone interact. energy: -0.393 local terms energy: -214.120579 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -27.799 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: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -558.197422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.197422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.197422 (E_RNA) where: Base-Base interactions energy: -379.117 where: short stacking energy: -170.909 Base-Backbone interact. energy: -0.088 local terms energy: -178.992730 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -30.805 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: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -514.115343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.115343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.115343 (E_RNA) where: Base-Base interactions energy: -319.389 where: short stacking energy: -160.056 Base-Backbone interact. energy: -1.605 local terms energy: -193.121230 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -46.437 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: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -339.719759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.719759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.719759 (E_RNA) where: Base-Base interactions energy: -208.879 where: short stacking energy: -106.202 Base-Backbone interact. energy: 0.481 local terms energy: -131.321792 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -12.403 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: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -258.158682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.158682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.158682 (E_RNA) where: Base-Base interactions energy: -129.158 where: short stacking energy: -85.784 Base-Backbone interact. energy: 0.057 local terms energy: -129.057202 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -6.049 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: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -259.397164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.397164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.397164 (E_RNA) where: Base-Base interactions energy: -114.394 where: short stacking energy: -75.337 Base-Backbone interact. energy: -0.528 local terms energy: -144.475007 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -11.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -788.264931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.264931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.264931 (E_RNA) where: Base-Base interactions energy: -536.933 where: short stacking energy: -256.923 Base-Backbone interact. energy: -1.605 local terms energy: -249.727165 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -81.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -737.045837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.045837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.045837 (E_RNA) where: Base-Base interactions energy: -488.577 where: short stacking energy: -233.279 Base-Backbone interact. energy: -1.309 local terms energy: -247.159920 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -69.845 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: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -634.967723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.967723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.967723 (E_RNA) where: Base-Base interactions energy: -423.764 where: short stacking energy: -187.704 Base-Backbone interact. energy: 0.114 local terms energy: -211.317443 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -48.267 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: 194 Temperature: 1.050000 Total energy: -676.381804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.381804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.381804 (E_RNA) where: Base-Base interactions energy: -463.722 where: short stacking energy: -198.064 Base-Backbone interact. energy: 1.728 local terms energy: -214.387100 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -50.126 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: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -640.332360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.332360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.332360 (E_RNA) where: Base-Base interactions energy: -421.182 where: short stacking energy: -189.211 Base-Backbone interact. energy: -0.625 local terms energy: -218.525460 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -55.565 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: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -557.113396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.113396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.113396 (E_RNA) where: Base-Base interactions energy: -355.982 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.807 local terms energy: -200.325074 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -30.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -522.935092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.935092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.935092 (E_RNA) where: Base-Base interactions energy: -330.042 where: short stacking energy: -150.324 Base-Backbone interact. energy: -0.510 local terms energy: -192.382857 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -31.196 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: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -339.605894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.605894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.605894 (E_RNA) where: Base-Base interactions energy: -196.196 where: short stacking energy: -96.749 Base-Backbone interact. energy: -2.341 local terms energy: -141.068575 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -256.565003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.565003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.565003 (E_RNA) where: Base-Base interactions energy: -116.854 where: short stacking energy: -80.548 Base-Backbone interact. energy: 1.639 local terms energy: -141.350152 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -4.293 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: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -245.078666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.078666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.078666 (E_RNA) where: Base-Base interactions energy: -117.557 where: short stacking energy: -62.475 Base-Backbone interact. energy: -2.636 local terms energy: -124.885402 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -2.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -784.352289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.352289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.352289 (E_RNA) where: Base-Base interactions energy: -531.020 where: short stacking energy: -239.689 Base-Backbone interact. energy: 0.013 local terms energy: -253.344644 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -40.087 tors. eta vs tors. theta energy: -70.289 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: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -732.077084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.077084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.077084 (E_RNA) where: Base-Base interactions energy: -485.535 where: short stacking energy: -223.952 Base-Backbone interact. energy: -1.587 local terms energy: -244.954945 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -70.765 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: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -657.415442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.415442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.415442 (E_RNA) where: Base-Base interactions energy: -439.247 where: short stacking energy: -200.163 Base-Backbone interact. energy: -1.684 local terms energy: -216.484298 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -57.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -643.465427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.465427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.465427 (E_RNA) where: Base-Base interactions energy: -428.611 where: short stacking energy: -189.374 Base-Backbone interact. energy: -1.450 local terms energy: -213.404547 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -46.901 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: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -636.984747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.984747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.984747 (E_RNA) where: Base-Base interactions energy: -442.683 where: short stacking energy: -200.519 Base-Backbone interact. energy: -0.682 local terms energy: -193.620137 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -551.705637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.705637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.705637 (E_RNA) where: Base-Base interactions energy: -360.748 where: short stacking energy: -171.555 Base-Backbone interact. energy: -2.830 local terms energy: -188.127851 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -553.320936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.320936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.320936 (E_RNA) where: Base-Base interactions energy: -356.191 where: short stacking energy: -174.346 Base-Backbone interact. energy: -0.134 local terms energy: -196.995497 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -46.122 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: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -336.600365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.600365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.600365 (E_RNA) where: Base-Base interactions energy: -200.172 where: short stacking energy: -104.919 Base-Backbone interact. energy: -1.315 local terms energy: -135.112994 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -12.680 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: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -254.188195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.188195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.188195 (E_RNA) where: Base-Base interactions energy: -122.617 where: short stacking energy: -84.653 Base-Backbone interact. energy: 3.629 local terms energy: -135.200747 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -2.236 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: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -204.275532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.275532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.275532 (E_RNA) where: Base-Base interactions energy: -65.118 where: short stacking energy: -58.132 Base-Backbone interact. energy: 0.473 local terms energy: -139.630810 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: 8.109 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: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -782.904232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.904232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.904232 (E_RNA) where: Base-Base interactions energy: -530.487 where: short stacking energy: -236.567 Base-Backbone interact. energy: -0.319 local terms energy: -252.097851 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -73.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -705.498461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.498461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.498461 (E_RNA) where: Base-Base interactions energy: -467.872 where: short stacking energy: -217.444 Base-Backbone interact. energy: -0.476 local terms energy: -237.150404 where: bonds (distance) C4'-P energy: -49.429 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -69.087 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: 196 Temperature: 1.000000 Total energy: -666.027371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.027371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.027371 (E_RNA) where: Base-Base interactions energy: -444.885 where: short stacking energy: -196.745 Base-Backbone interact. energy: -2.438 local terms energy: -218.705016 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -55.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -610.151487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.151487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.151487 (E_RNA) where: Base-Base interactions energy: -403.857 where: short stacking energy: -179.503 Base-Backbone interact. energy: 0.119 local terms energy: -206.413942 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -55.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -629.206206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.206206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.206206 (E_RNA) where: Base-Base interactions energy: -445.158 where: short stacking energy: -172.451 Base-Backbone interact. energy: -1.785 local terms energy: -182.263693 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -44.793 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: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -538.684075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.684075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.684075 (E_RNA) where: Base-Base interactions energy: -343.480 where: short stacking energy: -141.986 Base-Backbone interact. energy: -0.937 local terms energy: -194.267446 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -458.550698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.550698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.550698 (E_RNA) where: Base-Base interactions energy: -286.673 where: short stacking energy: -124.416 Base-Backbone interact. energy: -0.221 local terms energy: -171.656588 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -30.645 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: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -257.335249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.335249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.335249 (E_RNA) where: Base-Base interactions energy: -112.300 where: short stacking energy: -69.582 Base-Backbone interact. energy: 2.690 local terms energy: -147.724619 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -20.996 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: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -285.294130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.294130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.294130 (E_RNA) where: Base-Base interactions energy: -152.071 where: short stacking energy: -82.613 Base-Backbone interact. energy: -1.369 local terms energy: -131.853654 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -4.047 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: 196 Temperature: 1.350000 Total energy: -241.929702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.929702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.929702 (E_RNA) where: Base-Base interactions energy: -122.193 where: short stacking energy: -100.232 Base-Backbone interact. energy: -0.407 local terms energy: -119.329049 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -10.881 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: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -788.016332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.016332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.016332 (E_RNA) where: Base-Base interactions energy: -529.389 where: short stacking energy: -238.056 Base-Backbone interact. energy: -1.748 local terms energy: -256.878625 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -40.945 tors. eta vs tors. theta energy: -73.738 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: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -707.854181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.854181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.854181 (E_RNA) where: Base-Base interactions energy: -471.964 where: short stacking energy: -196.142 Base-Backbone interact. energy: 0.135 local terms energy: -236.026011 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -56.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -689.567977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.567977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.567977 (E_RNA) where: Base-Base interactions energy: -462.081 where: short stacking energy: -224.134 Base-Backbone interact. energy: -0.958 local terms energy: -226.528487 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -37.832 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: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -652.659455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.659455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.659455 (E_RNA) where: Base-Base interactions energy: -439.639 where: short stacking energy: -194.070 Base-Backbone interact. energy: 0.011 local terms energy: -213.031441 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -55.575 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: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -617.822311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.822311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.822311 (E_RNA) where: Base-Base interactions energy: -411.408 where: short stacking energy: -188.914 Base-Backbone interact. energy: -0.156 local terms energy: -206.259196 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -60.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -552.759266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.759266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.759266 (E_RNA) where: Base-Base interactions energy: -365.523 where: short stacking energy: -158.384 Base-Backbone interact. energy: -1.846 local terms energy: -185.391173 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -29.954 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: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -459.865239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.865239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.865239 (E_RNA) where: Base-Base interactions energy: -272.016 where: short stacking energy: -145.720 Base-Backbone interact. energy: -0.078 local terms energy: -187.770672 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -25.576 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: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -312.822395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.822395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.822395 (E_RNA) where: Base-Base interactions energy: -173.721 where: short stacking energy: -104.370 Base-Backbone interact. energy: 2.568 local terms energy: -141.668989 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -14.742 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: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -251.432303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.432303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.432303 (E_RNA) where: Base-Base interactions energy: -134.744 where: short stacking energy: -76.549 Base-Backbone interact. energy: -0.944 local terms energy: -115.743637 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -0.294 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: 197 Temperature: 1.350000 Total energy: -206.251509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.251509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.251509 (E_RNA) where: Base-Base interactions energy: -87.066 where: short stacking energy: -69.167 Base-Backbone interact. energy: -0.380 local terms energy: -118.805748 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: 2.213 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: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -779.695812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.695812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.695812 (E_RNA) where: Base-Base interactions energy: -532.789 where: short stacking energy: -242.648 Base-Backbone interact. energy: -0.874 local terms energy: -246.032485 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -72.465 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: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -732.420943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.420943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.420943 (E_RNA) where: Base-Base interactions energy: -493.197 where: short stacking energy: -218.444 Base-Backbone interact. energy: -1.506 local terms energy: -237.718155 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -54.002 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -61.631 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: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -692.567561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.567561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.567561 (E_RNA) where: Base-Base interactions energy: -466.407 where: short stacking energy: -209.313 Base-Backbone interact. energy: -0.975 local terms energy: -225.185121 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -59.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -627.415849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.415849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.415849 (E_RNA) where: Base-Base interactions energy: -426.529 where: short stacking energy: -176.613 Base-Backbone interact. energy: -0.203 local terms energy: -200.683976 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -620.777622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.777622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.777622 (E_RNA) where: Base-Base interactions energy: -416.386 where: short stacking energy: -176.355 Base-Backbone interact. energy: -0.065 local terms energy: -204.327153 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -581.245234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.245234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.245234 (E_RNA) where: Base-Base interactions energy: -399.129 where: short stacking energy: -174.280 Base-Backbone interact. energy: -0.861 local terms energy: -181.254985 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -26.421 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: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -454.467912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.467912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.467912 (E_RNA) where: Base-Base interactions energy: -275.595 where: short stacking energy: -134.240 Base-Backbone interact. energy: 3.746 local terms energy: -182.619656 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -23.567 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: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -296.028183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.028183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.028183 (E_RNA) where: Base-Base interactions energy: -143.701 where: short stacking energy: -100.397 Base-Backbone interact. energy: -0.356 local terms energy: -151.971254 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -12.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -297.400737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.400737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.400737 (E_RNA) where: Base-Base interactions energy: -158.413 where: short stacking energy: -80.188 Base-Backbone interact. energy: 2.485 local terms energy: -141.473510 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -24.019 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: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -191.921077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.921077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.921077 (E_RNA) where: Base-Base interactions energy: -61.463 where: short stacking energy: -57.714 Base-Backbone interact. energy: -0.973 local terms energy: -129.485429 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: 1.957 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: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -768.351735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.351735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.351735 (E_RNA) where: Base-Base interactions energy: -523.143 where: short stacking energy: -231.581 Base-Backbone interact. energy: -0.419 local terms energy: -244.790076 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -68.903 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: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -730.830370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.830370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.830370 (E_RNA) where: Base-Base interactions energy: -491.878 where: short stacking energy: -215.887 Base-Backbone interact. energy: -3.443 local terms energy: -235.508642 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -59.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -689.554424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.554424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.554424 (E_RNA) where: Base-Base interactions energy: -458.496 where: short stacking energy: -206.587 Base-Backbone interact. energy: -1.578 local terms energy: -229.480698 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -60.926 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: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -655.281008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.281008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.281008 (E_RNA) where: Base-Base interactions energy: -440.438 where: short stacking energy: -202.843 Base-Backbone interact. energy: -2.308 local terms energy: -212.534854 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -53.681 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: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -633.212936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.212936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.212936 (E_RNA) where: Base-Base interactions energy: -426.403 where: short stacking energy: -189.702 Base-Backbone interact. energy: -0.269 local terms energy: -206.540918 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -52.474 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: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -588.383918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.383918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.383918 (E_RNA) where: Base-Base interactions energy: -390.404 where: short stacking energy: -164.473 Base-Backbone interact. energy: -3.220 local terms energy: -194.759712 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -462.860518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.860518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.860518 (E_RNA) where: Base-Base interactions energy: -301.574 where: short stacking energy: -149.148 Base-Backbone interact. energy: -0.893 local terms energy: -160.393086 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -343.729879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.729879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.729879 (E_RNA) where: Base-Base interactions energy: -196.533 where: short stacking energy: -94.643 Base-Backbone interact. energy: -0.229 local terms energy: -146.967220 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -15.707 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: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -267.802582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.802582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.802582 (E_RNA) where: Base-Base interactions energy: -118.083 where: short stacking energy: -83.518 Base-Backbone interact. energy: -2.186 local terms energy: -147.533012 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -17.256 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: 199 Temperature: 1.350000 Total energy: -210.745958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.745958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.745958 (E_RNA) where: Base-Base interactions energy: -67.913 where: short stacking energy: -65.326 Base-Backbone interact. energy: -0.445 local terms energy: -142.388057 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -27.348 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: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -785.041046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.041046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.041046 (E_RNA) where: Base-Base interactions energy: -527.163 where: short stacking energy: -243.738 Base-Backbone interact. energy: -1.289 local terms energy: -256.589647 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -74.657 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: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -705.913218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.913218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.913218 (E_RNA) where: Base-Base interactions energy: -483.164 where: short stacking energy: -209.154 Base-Backbone interact. energy: 0.868 local terms energy: -223.617376 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -55.205 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: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -694.244013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.244013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.244013 (E_RNA) where: Base-Base interactions energy: -461.740 where: short stacking energy: -212.140 Base-Backbone interact. energy: -0.716 local terms energy: -231.787303 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -51.186 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -61.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -670.515658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.515658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.515658 (E_RNA) where: Base-Base interactions energy: -454.195 where: short stacking energy: -193.254 Base-Backbone interact. energy: -0.201 local terms energy: -216.119469 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -569.142610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.142610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.142610 (E_RNA) where: Base-Base interactions energy: -362.936 where: short stacking energy: -155.108 Base-Backbone interact. energy: -2.060 local terms energy: -204.146248 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -31.913 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: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -604.544149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.544149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.544149 (E_RNA) where: Base-Base interactions energy: -424.533 where: short stacking energy: -176.030 Base-Backbone interact. energy: -0.491 local terms energy: -179.520617 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -369.660014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.660014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.660014 (E_RNA) where: Base-Base interactions energy: -214.213 where: short stacking energy: -107.759 Base-Backbone interact. energy: 1.587 local terms energy: -157.034309 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -17.692 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: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -474.447094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.447094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.447094 (E_RNA) where: Base-Base interactions energy: -293.908 where: short stacking energy: -149.108 Base-Backbone interact. energy: -0.807 local terms energy: -179.732021 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -24.801 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: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -202.204871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.204871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.204871 (E_RNA) where: Base-Base interactions energy: -68.993 where: short stacking energy: -58.728 Base-Backbone interact. energy: -0.744 local terms energy: -132.468269 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: 4.442 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: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -202.345466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.345466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.345466 (E_RNA) where: Base-Base interactions energy: -72.384 where: short stacking energy: -56.268 Base-Backbone interact. energy: -1.026 local terms energy: -128.935513 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: 6.276 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: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -791.201216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.201216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.201216 (E_RNA) where: Base-Base interactions energy: -537.744 where: short stacking energy: -235.483 Base-Backbone interact. energy: -2.542 local terms energy: -250.914599 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -73.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -713.514019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.514019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.514019 (E_RNA) where: Base-Base interactions energy: -482.587 where: short stacking energy: -213.414 Base-Backbone interact. energy: 1.847 local terms energy: -232.773201 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -55.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -691.477644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.477644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.477644 (E_RNA) where: Base-Base interactions energy: -463.917 where: short stacking energy: -208.398 Base-Backbone interact. energy: -1.776 local terms energy: -225.784640 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -56.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -671.946774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.946774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.946774 (E_RNA) where: Base-Base interactions energy: -459.531 where: short stacking energy: -201.954 Base-Backbone interact. energy: 1.572 local terms energy: -213.987790 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -59.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -576.426618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.426618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.426618 (E_RNA) where: Base-Base interactions energy: -374.845 where: short stacking energy: -151.616 Base-Backbone interact. energy: 0.284 local terms energy: -201.865750 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -595.182551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.182551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.182551 (E_RNA) where: Base-Base interactions energy: -401.586 where: short stacking energy: -184.314 Base-Backbone interact. energy: -0.242 local terms energy: -193.354147 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -55.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -366.521963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.521963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.521963 (E_RNA) where: Base-Base interactions energy: -203.646 where: short stacking energy: -114.939 Base-Backbone interact. energy: -0.970 local terms energy: -161.906501 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -20.877 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: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -454.333373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.333373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.333373 (E_RNA) where: Base-Base interactions energy: -273.201 where: short stacking energy: -150.707 Base-Backbone interact. energy: -1.351 local terms energy: -179.780857 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -34.112 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: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -215.855757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.855757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.855757 (E_RNA) where: Base-Base interactions energy: -100.475 where: short stacking energy: -69.871 Base-Backbone interact. energy: 0.270 local terms energy: -115.650014 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -2.937 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: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -192.010442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.010442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.010442 (E_RNA) where: Base-Base interactions energy: -60.973 where: short stacking energy: -56.383 Base-Backbone interact. energy: -0.497 local terms energy: -130.539933 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: 3.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -777.544308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.544308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.544308 (E_RNA) where: Base-Base interactions energy: -536.565 where: short stacking energy: -248.062 Base-Backbone interact. energy: -2.545 local terms energy: -238.434290 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -49.616 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -75.124 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: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -699.813760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.813760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.813760 (E_RNA) where: Base-Base interactions energy: -476.710 where: short stacking energy: -216.387 Base-Backbone interact. energy: -1.572 local terms energy: -221.531603 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -28.625 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: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -672.867587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.867587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.867587 (E_RNA) where: Base-Base interactions energy: -438.045 where: short stacking energy: -188.523 Base-Backbone interact. energy: -2.289 local terms energy: -232.533839 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -52.687 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: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -656.238533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.238533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.238533 (E_RNA) where: Base-Base interactions energy: -438.477 where: short stacking energy: -199.961 Base-Backbone interact. energy: -0.407 local terms energy: -217.354211 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -56.357 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: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -597.704969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.704969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.704969 (E_RNA) where: Base-Base interactions energy: -399.413 where: short stacking energy: -168.149 Base-Backbone interact. energy: 0.742 local terms energy: -199.033336 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -40.425 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: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -567.609858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.609858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.609858 (E_RNA) where: Base-Base interactions energy: -369.487 where: short stacking energy: -170.880 Base-Backbone interact. energy: -0.749 local terms energy: -197.373033 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -52.627 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: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -488.825802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.825802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.825802 (E_RNA) where: Base-Base interactions energy: -305.769 where: short stacking energy: -139.194 Base-Backbone interact. energy: -0.532 local terms energy: -182.525034 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -356.183258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.183258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.183258 (E_RNA) where: Base-Base interactions energy: -199.933 where: short stacking energy: -103.011 Base-Backbone interact. energy: -0.371 local terms energy: -155.879159 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -22.916 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: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -250.939790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.939790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.939790 (E_RNA) where: Base-Base interactions energy: -111.620 where: short stacking energy: -76.187 Base-Backbone interact. energy: -0.923 local terms energy: -138.396458 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -33.550 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: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -206.798517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.798517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.798517 (E_RNA) where: Base-Base interactions energy: -79.464 where: short stacking energy: -77.979 Base-Backbone interact. energy: -0.995 local terms energy: -126.339615 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -7.806 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: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -775.901016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.901016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.901016 (E_RNA) where: Base-Base interactions energy: -531.187 where: short stacking energy: -241.647 Base-Backbone interact. energy: -0.158 local terms energy: -244.556182 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -37.410 tors. eta vs tors. theta energy: -74.465 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: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -704.062327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.062327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.062327 (E_RNA) where: Base-Base interactions energy: -474.572 where: short stacking energy: -201.229 Base-Backbone interact. energy: -1.324 local terms energy: -228.167054 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -53.926 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -56.876 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: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -684.806465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.806465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.806465 (E_RNA) where: Base-Base interactions energy: -451.150 where: short stacking energy: -200.706 Base-Backbone interact. energy: -2.925 local terms energy: -230.730942 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -34.793 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: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -680.870729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.870729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.870729 (E_RNA) where: Base-Base interactions energy: -467.451 where: short stacking energy: -197.434 Base-Backbone interact. energy: -1.579 local terms energy: -211.840108 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -59.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -623.581069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.581069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.581069 (E_RNA) where: Base-Base interactions energy: -413.762 where: short stacking energy: -182.649 Base-Backbone interact. energy: -4.415 local terms energy: -205.404274 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -44.475 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: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -595.570426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.570426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.570426 (E_RNA) where: Base-Base interactions energy: -394.876 where: short stacking energy: -179.665 Base-Backbone interact. energy: -0.683 local terms energy: -200.011773 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -57.438 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: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -518.080647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.080647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.080647 (E_RNA) where: Base-Base interactions energy: -339.311 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.316 local terms energy: -178.453323 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -38.421 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: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -341.295304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.295304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.295304 (E_RNA) where: Base-Base interactions energy: -193.558 where: short stacking energy: -112.078 Base-Backbone interact. energy: -0.092 local terms energy: -147.644594 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -19.736 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: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -203.189747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.189747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.189747 (E_RNA) where: Base-Base interactions energy: -64.727 where: short stacking energy: -62.438 Base-Backbone interact. energy: -2.749 local terms energy: -135.713644 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -4.325 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: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -226.305343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.305343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.305343 (E_RNA) where: Base-Base interactions energy: -74.749 where: short stacking energy: -52.878 Base-Backbone interact. energy: -0.429 local terms energy: -151.128020 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -4.214 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: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -785.163597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.163597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.163597 (E_RNA) where: Base-Base interactions energy: -526.324 where: short stacking energy: -236.339 Base-Backbone interact. energy: -1.081 local terms energy: -257.757892 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -72.124 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: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -723.420950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.420950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.420950 (E_RNA) where: Base-Base interactions energy: -483.059 where: short stacking energy: -217.590 Base-Backbone interact. energy: -1.127 local terms energy: -239.235119 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -68.640 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: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -703.374604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.374604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.374604 (E_RNA) where: Base-Base interactions energy: -473.308 where: short stacking energy: -202.791 Base-Backbone interact. energy: -0.704 local terms energy: -229.362226 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -58.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -671.632733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.632733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.632733 (E_RNA) where: Base-Base interactions energy: -444.492 where: short stacking energy: -205.413 Base-Backbone interact. energy: -1.110 local terms energy: -226.030298 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -54.474 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: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -630.501353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.501353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.501353 (E_RNA) where: Base-Base interactions energy: -420.289 where: short stacking energy: -188.340 Base-Backbone interact. energy: -0.357 local terms energy: -209.855194 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -564.380268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.380268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.380268 (E_RNA) where: Base-Base interactions energy: -376.463 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.970 local terms energy: -186.947921 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -36.515 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: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -530.297525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.297525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.297525 (E_RNA) where: Base-Base interactions energy: -325.248 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.809 local terms energy: -204.240450 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -40.973 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: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -292.884037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.884037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.884037 (E_RNA) where: Base-Base interactions energy: -129.355 where: short stacking energy: -72.831 Base-Backbone interact. energy: -0.013 local terms energy: -163.516223 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -16.696 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: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -215.786133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.786133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.786133 (E_RNA) where: Base-Base interactions energy: -95.196 where: short stacking energy: -59.417 Base-Backbone interact. energy: 1.150 local terms energy: -121.740148 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -14.001 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: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -195.695427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.695427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.695427 (E_RNA) where: Base-Base interactions energy: -65.442 where: short stacking energy: -47.658 Base-Backbone interact. energy: 1.389 local terms energy: -131.642071 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: 5.993 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: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -782.983037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.983037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.983037 (E_RNA) where: Base-Base interactions energy: -529.771 where: short stacking energy: -245.772 Base-Backbone interact. energy: -0.593 local terms energy: -252.619056 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -76.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -720.463445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.463445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.463445 (E_RNA) where: Base-Base interactions energy: -481.876 where: short stacking energy: -223.848 Base-Backbone interact. energy: -0.495 local terms energy: -238.092408 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -49.900 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -34.789 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: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -707.933455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.933455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.933455 (E_RNA) where: Base-Base interactions energy: -491.425 where: short stacking energy: -218.002 Base-Backbone interact. energy: -0.564 local terms energy: -215.945102 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -28.392 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: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -668.445992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.445992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.445992 (E_RNA) where: Base-Base interactions energy: -454.259 where: short stacking energy: -195.963 Base-Backbone interact. energy: -0.870 local terms energy: -213.316360 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -51.561 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: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -641.400239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.400239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.400239 (E_RNA) where: Base-Base interactions energy: -420.248 where: short stacking energy: -182.435 Base-Backbone interact. energy: -0.142 local terms energy: -221.010442 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -52.361 flat angles P-C4'-P energy: -34.646 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: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -527.721235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.721235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.721235 (E_RNA) where: Base-Base interactions energy: -338.539 where: short stacking energy: -150.762 Base-Backbone interact. energy: -1.122 local terms energy: -188.059958 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -529.711833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.711833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.711833 (E_RNA) where: Base-Base interactions energy: -355.833 where: short stacking energy: -147.455 Base-Backbone interact. energy: 1.222 local terms energy: -175.100824 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -27.588 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: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -320.515781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.515781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.515781 (E_RNA) where: Base-Base interactions energy: -173.306 where: short stacking energy: -102.355 Base-Backbone interact. energy: 0.214 local terms energy: -147.423849 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -204.275297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.275297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.275297 (E_RNA) where: Base-Base interactions energy: -82.289 where: short stacking energy: -67.673 Base-Backbone interact. energy: -0.656 local terms energy: -121.330403 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: 5.612 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: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -224.237301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.237301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.237301 (E_RNA) where: Base-Base interactions energy: -85.473 where: short stacking energy: -67.822 Base-Backbone interact. energy: -0.993 local terms energy: -137.772098 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -2.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -803.286726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.286726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.286726 (E_RNA) where: Base-Base interactions energy: -550.825 where: short stacking energy: -253.907 Base-Backbone interact. energy: -0.854 local terms energy: -251.607716 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -41.882 tors. eta vs tors. theta energy: -71.249 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: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -718.418644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.418644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.418644 (E_RNA) where: Base-Base interactions energy: -481.869 where: short stacking energy: -231.269 Base-Backbone interact. energy: -0.385 local terms energy: -236.164479 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -53.205 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -68.300 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: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -704.858494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.858494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.858494 (E_RNA) where: Base-Base interactions energy: -460.605 where: short stacking energy: -196.864 Base-Backbone interact. energy: -1.902 local terms energy: -242.350786 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -60.454 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: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -659.344401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.344401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.344401 (E_RNA) where: Base-Base interactions energy: -457.958 where: short stacking energy: -215.682 Base-Backbone interact. energy: -0.092 local terms energy: -201.295093 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -56.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -645.471437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.471437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.471437 (E_RNA) where: Base-Base interactions energy: -427.294 where: short stacking energy: -194.168 Base-Backbone interact. energy: -0.659 local terms energy: -217.518094 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -57.031 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: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -549.253835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.253835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.253835 (E_RNA) where: Base-Base interactions energy: -375.886 where: short stacking energy: -159.033 Base-Backbone interact. energy: 0.118 local terms energy: -173.485294 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -502.486643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.486643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.486643 (E_RNA) where: Base-Base interactions energy: -333.319 where: short stacking energy: -141.376 Base-Backbone interact. energy: 0.012 local terms energy: -169.179889 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -27.063 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: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -336.594502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.594502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.594502 (E_RNA) where: Base-Base interactions energy: -197.152 where: short stacking energy: -108.497 Base-Backbone interact. energy: 0.334 local terms energy: -139.776822 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -9.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -241.860733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.860733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.860733 (E_RNA) where: Base-Base interactions energy: -92.481 where: short stacking energy: -78.846 Base-Backbone interact. energy: 0.978 local terms energy: -150.358147 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -12.102 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: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -204.408564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.408564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.408564 (E_RNA) where: Base-Base interactions energy: -62.772 where: short stacking energy: -51.519 Base-Backbone interact. energy: -0.541 local terms energy: -141.095346 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: 1.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -788.253131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.253131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.253131 (E_RNA) where: Base-Base interactions energy: -526.790 where: short stacking energy: -234.024 Base-Backbone interact. energy: -0.875 local terms energy: -260.588633 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -49.212 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -73.219 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: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -711.382582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.382582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.382582 (E_RNA) where: Base-Base interactions energy: -488.451 where: short stacking energy: -202.534 Base-Backbone interact. energy: -0.703 local terms energy: -222.229174 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -58.100 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: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -705.419820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.419820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.419820 (E_RNA) where: Base-Base interactions energy: -468.600 where: short stacking energy: -214.562 Base-Backbone interact. energy: -0.799 local terms energy: -236.021229 where: bonds (distance) C4'-P energy: -54.481 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -59.734 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: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -659.637688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.637688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.637688 (E_RNA) where: Base-Base interactions energy: -443.106 where: short stacking energy: -211.013 Base-Backbone interact. energy: -0.173 local terms energy: -216.358861 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -34.541 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: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -610.921467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.921467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.921467 (E_RNA) where: Base-Base interactions energy: -386.901 where: short stacking energy: -181.425 Base-Backbone interact. energy: -2.210 local terms energy: -221.810568 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -53.513 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: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -556.071085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.071085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.071085 (E_RNA) where: Base-Base interactions energy: -359.177 where: short stacking energy: -178.204 Base-Backbone interact. energy: -2.300 local terms energy: -194.593630 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -43.820 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: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -545.626160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.626160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.626160 (E_RNA) where: Base-Base interactions energy: -354.444 where: short stacking energy: -139.490 Base-Backbone interact. energy: -0.367 local terms energy: -190.814998 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -356.806811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.806811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.806811 (E_RNA) where: Base-Base interactions energy: -209.357 where: short stacking energy: -110.520 Base-Backbone interact. energy: 0.909 local terms energy: -148.359431 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -19.378 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: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -214.171231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.171231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.171231 (E_RNA) where: Base-Base interactions energy: -70.686 where: short stacking energy: -48.354 Base-Backbone interact. energy: 0.425 local terms energy: -143.910031 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: 3.761 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: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -188.198196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.198196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.198196 (E_RNA) where: Base-Base interactions energy: -62.044 where: short stacking energy: -56.609 Base-Backbone interact. energy: -0.736 local terms energy: -125.418546 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: 11.596 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: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -784.176601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.176601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.176601 (E_RNA) where: Base-Base interactions energy: -533.480 where: short stacking energy: -238.123 Base-Backbone interact. energy: 0.294 local terms energy: -250.990573 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -72.952 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: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -708.343242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.343242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.343242 (E_RNA) where: Base-Base interactions energy: -483.972 where: short stacking energy: -194.724 Base-Backbone interact. energy: -2.212 local terms energy: -222.158733 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -64.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -702.998331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.998331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.998331 (E_RNA) where: Base-Base interactions energy: -464.781 where: short stacking energy: -221.256 Base-Backbone interact. energy: -1.156 local terms energy: -237.060950 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -71.183 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: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -656.019957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.019957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.019957 (E_RNA) where: Base-Base interactions energy: -451.919 where: short stacking energy: -199.224 Base-Backbone interact. energy: -0.593 local terms energy: -203.507548 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -30.742 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: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -598.485327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.485327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.485327 (E_RNA) where: Base-Base interactions energy: -398.882 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.835 local terms energy: -198.768506 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -34.725 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: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -557.224836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.224836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.224836 (E_RNA) where: Base-Base interactions energy: -360.733 where: short stacking energy: -163.828 Base-Backbone interact. energy: 0.317 local terms energy: -196.808923 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -31.814 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: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -501.248951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.248951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.248951 (E_RNA) where: Base-Base interactions energy: -331.165 where: short stacking energy: -141.370 Base-Backbone interact. energy: -1.325 local terms energy: -168.759008 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -24.854 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: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -317.012280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.012280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.012280 (E_RNA) where: Base-Base interactions energy: -169.354 where: short stacking energy: -91.784 Base-Backbone interact. energy: 2.410 local terms energy: -150.068640 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -23.076 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: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -212.982367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.982367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.982367 (E_RNA) where: Base-Base interactions energy: -73.873 where: short stacking energy: -58.219 Base-Backbone interact. energy: -0.294 local terms energy: -138.815604 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -4.486 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: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -222.622608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.622608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.622608 (E_RNA) where: Base-Base interactions energy: -72.142 where: short stacking energy: -47.937 Base-Backbone interact. energy: 1.738 local terms energy: -152.218244 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: 4.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -801.990066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.990066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.990066 (E_RNA) where: Base-Base interactions energy: -550.551 where: short stacking energy: -250.229 Base-Backbone interact. energy: -0.744 local terms energy: -250.694410 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -37.581 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: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -715.290990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.290990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.290990 (E_RNA) where: Base-Base interactions energy: -472.078 where: short stacking energy: -221.147 Base-Backbone interact. energy: 0.943 local terms energy: -244.155860 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -52.552 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -69.298 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: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -695.325942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.325942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.325942 (E_RNA) where: Base-Base interactions energy: -472.503 where: short stacking energy: -200.858 Base-Backbone interact. energy: -0.539 local terms energy: -222.284035 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -59.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -623.671866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.671866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.671866 (E_RNA) where: Base-Base interactions energy: -433.813 where: short stacking energy: -193.004 Base-Backbone interact. energy: -0.784 local terms energy: -189.074914 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -47.264 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: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -610.739258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.739258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.739258 (E_RNA) where: Base-Base interactions energy: -402.807 where: short stacking energy: -181.480 Base-Backbone interact. energy: -0.817 local terms energy: -207.115092 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -534.866025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.866025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.866025 (E_RNA) where: Base-Base interactions energy: -352.329 where: short stacking energy: -154.690 Base-Backbone interact. energy: -0.753 local terms energy: -181.783953 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -37.542 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: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -499.789483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.789483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.789483 (E_RNA) where: Base-Base interactions energy: -313.551 where: short stacking energy: -153.530 Base-Backbone interact. energy: -1.293 local terms energy: -184.944866 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -24.987 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: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -299.503355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.503355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.503355 (E_RNA) where: Base-Base interactions energy: -160.976 where: short stacking energy: -94.838 Base-Backbone interact. energy: -0.531 local terms energy: -137.996263 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -8.765 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: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -279.361309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.361309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.361309 (E_RNA) where: Base-Base interactions energy: -119.156 where: short stacking energy: -78.654 Base-Backbone interact. energy: -1.519 local terms energy: -158.686616 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -6.716 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: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -208.391632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.391632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.391632 (E_RNA) where: Base-Base interactions energy: -83.089 where: short stacking energy: -47.929 Base-Backbone interact. energy: -0.138 local terms energy: -125.164256 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: 6.985 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: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -783.368459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.368459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.368459 (E_RNA) where: Base-Base interactions energy: -518.367 where: short stacking energy: -237.010 Base-Backbone interact. energy: -1.101 local terms energy: -263.900053 where: bonds (distance) C4'-P energy: -49.242 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -55.483 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -73.123 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: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -719.572592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.572592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.572592 (E_RNA) where: Base-Base interactions energy: -487.158 where: short stacking energy: -219.017 Base-Backbone interact. energy: -0.518 local terms energy: -231.897426 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -67.948 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: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -686.947433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.947433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.947433 (E_RNA) where: Base-Base interactions energy: -463.025 where: short stacking energy: -193.771 Base-Backbone interact. energy: -1.213 local terms energy: -222.709820 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -34.371 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: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -650.144475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.144475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.144475 (E_RNA) where: Base-Base interactions energy: -434.542 where: short stacking energy: -202.440 Base-Backbone interact. energy: -1.317 local terms energy: -214.285637 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -57.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -635.011897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.011897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.011897 (E_RNA) where: Base-Base interactions energy: -425.469 where: short stacking energy: -186.457 Base-Backbone interact. energy: -0.153 local terms energy: -209.389971 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -47.822 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: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -544.921536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.921536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.921536 (E_RNA) where: Base-Base interactions energy: -359.278 where: short stacking energy: -146.805 Base-Backbone interact. energy: -1.480 local terms energy: -184.163754 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -522.032824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.032824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.032824 (E_RNA) where: Base-Base interactions energy: -330.066 where: short stacking energy: -164.682 Base-Backbone interact. energy: -1.210 local terms energy: -190.757123 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -290.626271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.626271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.626271 (E_RNA) where: Base-Base interactions energy: -138.203 where: short stacking energy: -89.341 Base-Backbone interact. energy: 2.470 local terms energy: -154.893413 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -242.300531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.300531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.300531 (E_RNA) where: Base-Base interactions energy: -111.552 where: short stacking energy: -80.704 Base-Backbone interact. energy: -0.604 local terms energy: -130.144816 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: 4.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -228.898800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.898800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.898800 (E_RNA) where: Base-Base interactions energy: -95.303 where: short stacking energy: -65.958 Base-Backbone interact. energy: 1.110 local terms energy: -134.705784 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: 4.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -780.258040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.258040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.258040 (E_RNA) where: Base-Base interactions energy: -535.099 where: short stacking energy: -229.167 Base-Backbone interact. energy: -0.873 local terms energy: -244.285792 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -70.654 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: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -738.386202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.386202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.386202 (E_RNA) where: Base-Base interactions energy: -485.747 where: short stacking energy: -231.675 Base-Backbone interact. energy: -0.646 local terms energy: -251.993174 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -70.425 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: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -694.306318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.306318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.306318 (E_RNA) where: Base-Base interactions energy: -470.769 where: short stacking energy: -213.569 Base-Backbone interact. energy: -1.280 local terms energy: -222.257355 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -59.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -662.378620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.378620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.378620 (E_RNA) where: Base-Base interactions energy: -441.469 where: short stacking energy: -183.781 Base-Backbone interact. energy: -0.756 local terms energy: -220.154185 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -609.822048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.822048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.822048 (E_RNA) where: Base-Base interactions energy: -404.925 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.334 local terms energy: -204.562780 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -44.416 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: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -561.948066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.948066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.948066 (E_RNA) where: Base-Base interactions energy: -351.249 where: short stacking energy: -184.793 Base-Backbone interact. energy: -1.064 local terms energy: -209.635115 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -55.771 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: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -545.883463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.883463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.883463 (E_RNA) where: Base-Base interactions energy: -356.098 where: short stacking energy: -151.750 Base-Backbone interact. energy: 2.422 local terms energy: -192.206588 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -292.877014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.877014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.877014 (E_RNA) where: Base-Base interactions energy: -147.454 where: short stacking energy: -91.916 Base-Backbone interact. energy: 1.032 local terms energy: -146.455291 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -7.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -232.508458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.508458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.508458 (E_RNA) where: Base-Base interactions energy: -88.728 where: short stacking energy: -84.158 Base-Backbone interact. energy: 0.026 local terms energy: -143.806215 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -11.252 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: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -193.235595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.235595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.235595 (E_RNA) where: Base-Base interactions energy: -62.918 where: short stacking energy: -49.455 Base-Backbone interact. energy: 2.274 local terms energy: -132.591651 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: 0.655 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: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -780.086113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.086113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.086113 (E_RNA) where: Base-Base interactions energy: -533.748 where: short stacking energy: -252.696 Base-Backbone interact. energy: -0.027 local terms energy: -246.311536 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -35.821 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: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -745.128255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.128255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.128255 (E_RNA) where: Base-Base interactions energy: -514.187 where: short stacking energy: -230.531 Base-Backbone interact. energy: -1.665 local terms energy: -229.275424 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -65.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -704.637161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.637161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.637161 (E_RNA) where: Base-Base interactions energy: -467.875 where: short stacking energy: -195.364 Base-Backbone interact. energy: -2.185 local terms energy: -234.576487 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -59.532 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: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -662.816916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.816916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.816916 (E_RNA) where: Base-Base interactions energy: -450.572 where: short stacking energy: -187.578 Base-Backbone interact. energy: -0.751 local terms energy: -211.494091 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -55.330 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: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -593.116385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.116385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.116385 (E_RNA) where: Base-Base interactions energy: -390.682 where: short stacking energy: -180.256 Base-Backbone interact. energy: -0.592 local terms energy: -201.842483 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -53.016 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: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -579.854499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.854499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.854499 (E_RNA) where: Base-Base interactions energy: -365.397 where: short stacking energy: -180.127 Base-Backbone interact. energy: -2.582 local terms energy: -211.876022 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -54.514 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: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -543.513906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.513906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.513906 (E_RNA) where: Base-Base interactions energy: -352.544 where: short stacking energy: -155.194 Base-Backbone interact. energy: -3.274 local terms energy: -187.695763 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -303.201623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.201623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.201623 (E_RNA) where: Base-Base interactions energy: -168.462 where: short stacking energy: -111.334 Base-Backbone interact. energy: 0.345 local terms energy: -135.083972 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -16.058 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: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -221.467968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.467968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.467968 (E_RNA) where: Base-Base interactions energy: -93.960 where: short stacking energy: -71.462 Base-Backbone interact. energy: -0.738 local terms energy: -126.769282 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -6.620 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: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -198.216370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.216370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.216370 (E_RNA) where: Base-Base interactions energy: -57.638 where: short stacking energy: -54.294 Base-Backbone interact. energy: -1.134 local terms energy: -139.443746 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: 7.907 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: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -797.030583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.030583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.030583 (E_RNA) where: Base-Base interactions energy: -544.552 where: short stacking energy: -242.566 Base-Backbone interact. energy: -0.064 local terms energy: -252.414476 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -55.327 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -74.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -718.666931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.666931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.666931 (E_RNA) where: Base-Base interactions energy: -491.449 where: short stacking energy: -214.374 Base-Backbone interact. energy: -0.976 local terms energy: -226.241324 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -48.398 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -66.355 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: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -706.836275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.836275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.836275 (E_RNA) where: Base-Base interactions energy: -476.689 where: short stacking energy: -235.714 Base-Backbone interact. energy: -2.145 local terms energy: -228.002055 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -66.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -652.883496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.883496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.883496 (E_RNA) where: Base-Base interactions energy: -436.409 where: short stacking energy: -186.020 Base-Backbone interact. energy: -2.259 local terms energy: -214.215510 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -606.917323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.917323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.917323 (E_RNA) where: Base-Base interactions energy: -402.375 where: short stacking energy: -181.132 Base-Backbone interact. energy: -0.747 local terms energy: -203.795620 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -46.932 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: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -610.203129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.203129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.203129 (E_RNA) where: Base-Base interactions energy: -403.579 where: short stacking energy: -188.409 Base-Backbone interact. energy: -0.753 local terms energy: -205.870922 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -50.666 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: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -581.312699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.312699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.312699 (E_RNA) where: Base-Base interactions energy: -405.400 where: short stacking energy: -147.841 Base-Backbone interact. energy: 1.204 local terms energy: -177.117016 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -27.351 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: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -228.304364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.304364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.304364 (E_RNA) where: Base-Base interactions energy: -95.003 where: short stacking energy: -87.320 Base-Backbone interact. energy: -1.008 local terms energy: -132.292749 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -277.406311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.406311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.406311 (E_RNA) where: Base-Base interactions energy: -136.117 where: short stacking energy: -76.589 Base-Backbone interact. energy: 2.322 local terms energy: -143.611062 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -204.003697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.003697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.003697 (E_RNA) where: Base-Base interactions energy: -84.161 where: short stacking energy: -72.001 Base-Backbone interact. energy: 4.460 local terms energy: -124.302266 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -0.531 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: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -792.380383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.380383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.380383 (E_RNA) where: Base-Base interactions energy: -537.871 where: short stacking energy: -244.433 Base-Backbone interact. energy: -0.273 local terms energy: -254.236729 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -73.409 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: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -713.209828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.209828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.209828 (E_RNA) where: Base-Base interactions energy: -488.019 where: short stacking energy: -205.666 Base-Backbone interact. energy: -0.709 local terms energy: -224.481692 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -58.130 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: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -723.988846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.988846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.988846 (E_RNA) where: Base-Base interactions energy: -475.231 where: short stacking energy: -221.694 Base-Backbone interact. energy: -1.709 local terms energy: -247.048338 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -68.077 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: 214 Temperature: 1.050000 Total energy: -617.442431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.442431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.442431 (E_RNA) where: Base-Base interactions energy: -410.037 where: short stacking energy: -185.302 Base-Backbone interact. energy: -1.331 local terms energy: -206.074314 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -47.772 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: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -613.521335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.521335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.521335 (E_RNA) where: Base-Base interactions energy: -399.366 where: short stacking energy: -179.474 Base-Backbone interact. energy: -0.233 local terms energy: -213.921365 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -52.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -589.394308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.394308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.394308 (E_RNA) where: Base-Base interactions energy: -375.375 where: short stacking energy: -179.839 Base-Backbone interact. energy: -1.569 local terms energy: -212.450442 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -50.833 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -47.080 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: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -602.036404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.036404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.036404 (E_RNA) where: Base-Base interactions energy: -414.267 where: short stacking energy: -162.111 Base-Backbone interact. energy: -1.233 local terms energy: -186.535736 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -42.620 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: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -273.152159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.152159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.152159 (E_RNA) where: Base-Base interactions energy: -119.162 where: short stacking energy: -79.054 Base-Backbone interact. energy: 1.096 local terms energy: -155.086191 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -8.036 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: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -319.860044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.860044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.860044 (E_RNA) where: Base-Base interactions energy: -164.202 where: short stacking energy: -107.395 Base-Backbone interact. energy: -0.896 local terms energy: -154.762264 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -20.684 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: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -219.395806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.395806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.395806 (E_RNA) where: Base-Base interactions energy: -87.278 where: short stacking energy: -67.514 Base-Backbone interact. energy: 0.348 local terms energy: -132.466014 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: 2.396 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: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -787.368943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.368943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.368943 (E_RNA) where: Base-Base interactions energy: -534.006 where: short stacking energy: -246.738 Base-Backbone interact. energy: -0.059 local terms energy: -253.303886 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -55.890 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -68.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -742.494176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.494176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.494176 (E_RNA) where: Base-Base interactions energy: -493.888 where: short stacking energy: -227.549 Base-Backbone interact. energy: 0.145 local terms energy: -248.751656 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -69.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -666.904332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.904332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.904332 (E_RNA) where: Base-Base interactions energy: -441.930 where: short stacking energy: -195.806 Base-Backbone interact. energy: -1.921 local terms energy: -223.053628 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -50.678 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -52.207 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: 215 Temperature: 1.050000 Total energy: -646.608219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.608219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.608219 (E_RNA) where: Base-Base interactions energy: -418.753 where: short stacking energy: -198.693 Base-Backbone interact. energy: -0.549 local terms energy: -227.306481 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -53.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -607.698695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.698695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.698695 (E_RNA) where: Base-Base interactions energy: -416.913 where: short stacking energy: -177.990 Base-Backbone interact. energy: 1.997 local terms energy: -192.782740 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -590.742987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.742987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.742987 (E_RNA) where: Base-Base interactions energy: -403.552 where: short stacking energy: -178.412 Base-Backbone interact. energy: -4.118 local terms energy: -183.072334 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -577.012717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.012717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.012717 (E_RNA) where: Base-Base interactions energy: -394.637 where: short stacking energy: -171.216 Base-Backbone interact. energy: 0.296 local terms energy: -182.671695 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -41.452 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: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -374.390009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.390009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.390009 (E_RNA) where: Base-Base interactions energy: -205.254 where: short stacking energy: -105.585 Base-Backbone interact. energy: -2.049 local terms energy: -167.086392 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -23.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -291.230433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.230433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.230433 (E_RNA) where: Base-Base interactions energy: -149.885 where: short stacking energy: -100.505 Base-Backbone interact. energy: 0.113 local terms energy: -141.458288 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -13.405 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: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -211.780990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.780990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.780990 (E_RNA) where: Base-Base interactions energy: -78.284 where: short stacking energy: -71.975 Base-Backbone interact. energy: 3.586 local terms energy: -137.082873 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -3.831 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: 216 Temperature: 0.900000 Total energy: -778.766741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.766741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.766741 (E_RNA) where: Base-Base interactions energy: -524.738 where: short stacking energy: -229.230 Base-Backbone interact. energy: -0.248 local terms energy: -253.780421 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -54.260 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -64.634 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: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -728.969261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.969261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.969261 (E_RNA) where: Base-Base interactions energy: -505.453 where: short stacking energy: -232.384 Base-Backbone interact. energy: 0.107 local terms energy: -223.623382 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -70.091 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: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -680.329017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.329017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.329017 (E_RNA) where: Base-Base interactions energy: -469.608 where: short stacking energy: -192.228 Base-Backbone interact. energy: -0.741 local terms energy: -209.979737 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -58.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -668.284049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.284049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.284049 (E_RNA) where: Base-Base interactions energy: -448.727 where: short stacking energy: -196.569 Base-Backbone interact. energy: 0.195 local terms energy: -219.752113 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -56.774 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: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -615.332893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.332893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.332893 (E_RNA) where: Base-Base interactions energy: -410.422 where: short stacking energy: -197.284 Base-Backbone interact. energy: -1.961 local terms energy: -202.950009 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -57.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -591.894936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.894936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.894936 (E_RNA) where: Base-Base interactions energy: -421.793 where: short stacking energy: -168.648 Base-Backbone interact. energy: -1.773 local terms energy: -168.328613 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -35.595 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: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -580.552885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.552885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.552885 (E_RNA) where: Base-Base interactions energy: -384.715 where: short stacking energy: -160.083 Base-Backbone interact. energy: -1.539 local terms energy: -194.298683 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -42.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -345.781201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.781201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.781201 (E_RNA) where: Base-Base interactions energy: -177.049 where: short stacking energy: -101.447 Base-Backbone interact. energy: -1.405 local terms energy: -167.327008 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -15.014 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: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -221.184440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.184440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.184440 (E_RNA) where: Base-Base interactions energy: -101.226 where: short stacking energy: -70.587 Base-Backbone interact. energy: -1.830 local terms energy: -118.128413 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: 5.997 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: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -204.258113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.258113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.258113 (E_RNA) where: Base-Base interactions energy: -77.321 where: short stacking energy: -46.381 Base-Backbone interact. energy: -1.771 local terms energy: -125.165405 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: 8.876 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: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -788.832930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.832930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.832930 (E_RNA) where: Base-Base interactions energy: -536.861 where: short stacking energy: -226.723 Base-Backbone interact. energy: -3.988 local terms energy: -247.983276 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: -68.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -722.403055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.403055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.403055 (E_RNA) where: Base-Base interactions energy: -485.770 where: short stacking energy: -234.261 Base-Backbone interact. energy: -1.713 local terms energy: -234.920401 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -72.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -675.626628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.626628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.626628 (E_RNA) where: Base-Base interactions energy: -460.860 where: short stacking energy: -197.053 Base-Backbone interact. energy: -0.643 local terms energy: -214.124279 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -52.628 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: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -682.292811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.292811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.292811 (E_RNA) where: Base-Base interactions energy: -442.700 where: short stacking energy: -215.157 Base-Backbone interact. energy: -0.057 local terms energy: -239.536220 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -63.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -637.014749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.014749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.014749 (E_RNA) where: Base-Base interactions energy: -436.912 where: short stacking energy: -190.980 Base-Backbone interact. energy: 0.628 local terms energy: -200.730064 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -46.540 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: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -612.344282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.344282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.344282 (E_RNA) where: Base-Base interactions energy: -414.021 where: short stacking energy: -179.195 Base-Backbone interact. energy: -3.067 local terms energy: -195.255736 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -34.433 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: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -570.035909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.035909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.035909 (E_RNA) where: Base-Base interactions energy: -369.541 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.843 local terms energy: -199.651400 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -49.582 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: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -341.438687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.438687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.438687 (E_RNA) where: Base-Base interactions energy: -181.472 where: short stacking energy: -87.258 Base-Backbone interact. energy: 2.036 local terms energy: -162.002380 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -13.381 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: 217 Temperature: 1.300000 Total energy: -220.629012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.629012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.629012 (E_RNA) where: Base-Base interactions energy: -91.523 where: short stacking energy: -82.580 Base-Backbone interact. energy: -0.676 local terms energy: -128.429840 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -5.055 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: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -204.584461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.584461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.584461 (E_RNA) where: Base-Base interactions energy: -89.950 where: short stacking energy: -58.935 Base-Backbone interact. energy: -0.893 local terms energy: -113.741453 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: 6.670 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: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -767.526114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.526114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.526114 (E_RNA) where: Base-Base interactions energy: -524.044 where: short stacking energy: -239.249 Base-Backbone interact. energy: -1.163 local terms energy: -242.319675 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -52.723 flat angles P-C4'-P energy: -43.747 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: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -743.320402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.320402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.320402 (E_RNA) where: Base-Base interactions energy: -490.264 where: short stacking energy: -240.205 Base-Backbone interact. energy: 0.160 local terms energy: -253.216221 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -71.676 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: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -716.891293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.891293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.891293 (E_RNA) where: Base-Base interactions energy: -481.553 where: short stacking energy: -237.079 Base-Backbone interact. energy: -0.979 local terms energy: -234.359081 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -62.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -660.572770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.572770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.572770 (E_RNA) where: Base-Base interactions energy: -443.356 where: short stacking energy: -178.173 Base-Backbone interact. energy: -1.198 local terms energy: -216.019152 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -50.674 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -51.394 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: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -636.979950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.979950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.979950 (E_RNA) where: Base-Base interactions energy: -428.481 where: short stacking energy: -172.138 Base-Backbone interact. energy: -1.556 local terms energy: -206.942832 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -46.046 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: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -569.209887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.209887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.209887 (E_RNA) where: Base-Base interactions energy: -379.313 where: short stacking energy: -182.884 Base-Backbone interact. energy: -1.564 local terms energy: -188.333020 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -46.069 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: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -585.912989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.912989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.912989 (E_RNA) where: Base-Base interactions energy: -389.180 where: short stacking energy: -180.482 Base-Backbone interact. energy: -0.940 local terms energy: -195.792879 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -48.894 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: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -342.949672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.949672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.949672 (E_RNA) where: Base-Base interactions energy: -181.727 where: short stacking energy: -104.513 Base-Backbone interact. energy: -0.881 local terms energy: -160.342124 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -6.098 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: 218 Temperature: 1.300000 Total energy: -212.105564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.105564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.105564 (E_RNA) where: Base-Base interactions energy: -79.881 where: short stacking energy: -55.493 Base-Backbone interact. energy: -0.206 local terms energy: -132.018384 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -4.437 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: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -205.940003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.940003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.940003 (E_RNA) where: Base-Base interactions energy: -82.047 where: short stacking energy: -60.542 Base-Backbone interact. energy: -0.513 local terms energy: -123.379752 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -3.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -788.805114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.805114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.805114 (E_RNA) where: Base-Base interactions energy: -535.277 where: short stacking energy: -239.811 Base-Backbone interact. energy: -1.947 local terms energy: -251.580819 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -73.003 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: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -744.738083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.738083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.738083 (E_RNA) where: Base-Base interactions energy: -497.022 where: short stacking energy: -234.372 Base-Backbone interact. energy: -0.650 local terms energy: -247.066313 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -71.720 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: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -692.930274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.930274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.930274 (E_RNA) where: Base-Base interactions energy: -462.172 where: short stacking energy: -222.186 Base-Backbone interact. energy: -1.425 local terms energy: -229.332532 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -36.349 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: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -663.881115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.881115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.881115 (E_RNA) where: Base-Base interactions energy: -453.083 where: short stacking energy: -190.876 Base-Backbone interact. energy: -0.684 local terms energy: -210.114878 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -46.308 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: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -643.091936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.091936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.091936 (E_RNA) where: Base-Base interactions energy: -441.793 where: short stacking energy: -181.810 Base-Backbone interact. energy: 0.040 local terms energy: -201.339144 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -55.756 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: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -598.088899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.088899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.088899 (E_RNA) where: Base-Base interactions energy: -400.909 where: short stacking energy: -177.685 Base-Backbone interact. energy: -0.303 local terms energy: -196.877020 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -50.280 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: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -547.632538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.632538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.632538 (E_RNA) where: Base-Base interactions energy: -348.134 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.522 local terms energy: -198.975845 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -43.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -309.824699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.824699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.824699 (E_RNA) where: Base-Base interactions energy: -174.232 where: short stacking energy: -92.359 Base-Backbone interact. energy: -0.233 local terms energy: -135.360229 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -6.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -224.095083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.095083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.095083 (E_RNA) where: Base-Base interactions energy: -78.971 where: short stacking energy: -77.086 Base-Backbone interact. energy: 0.160 local terms energy: -145.283737 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -14.670 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: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -201.260993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.260993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.260993 (E_RNA) where: Base-Base interactions energy: -72.267 where: short stacking energy: -64.050 Base-Backbone interact. energy: -1.000 local terms energy: -127.993707 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: 0.049 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: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -796.789147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.789147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.789147 (E_RNA) where: Base-Base interactions energy: -536.791 where: short stacking energy: -228.109 Base-Backbone interact. energy: -0.564 local terms energy: -259.434139 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -54.290 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -68.787 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: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -779.027842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.027842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.027842 (E_RNA) where: Base-Base interactions energy: -513.869 where: short stacking energy: -231.689 Base-Backbone interact. energy: -4.083 local terms energy: -261.075842 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -74.810 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: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -678.679430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.679430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.679430 (E_RNA) where: Base-Base interactions energy: -448.439 where: short stacking energy: -211.301 Base-Backbone interact. energy: -1.088 local terms energy: -229.152803 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -65.734 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: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -663.667712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.667712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.667712 (E_RNA) where: Base-Base interactions energy: -451.826 where: short stacking energy: -202.710 Base-Backbone interact. energy: -1.102 local terms energy: -210.739944 where: bonds (distance) C4'-P energy: -44.140 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -46.813 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: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -600.250968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.250968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.250968 (E_RNA) where: Base-Base interactions energy: -398.543 where: short stacking energy: -166.732 Base-Backbone interact. energy: -0.532 local terms energy: -201.175759 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -44.022 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: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -585.167002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.167002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.167002 (E_RNA) where: Base-Base interactions energy: -384.550 where: short stacking energy: -171.163 Base-Backbone interact. energy: -0.747 local terms energy: -199.869643 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -569.188735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.188735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.188735 (E_RNA) where: Base-Base interactions energy: -373.404 where: short stacking energy: -177.378 Base-Backbone interact. energy: -0.614 local terms energy: -195.171068 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -304.375097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.375097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.375097 (E_RNA) where: Base-Base interactions energy: -169.374 where: short stacking energy: -87.113 Base-Backbone interact. energy: 0.067 local terms energy: -135.068339 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -1.917 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: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -228.026310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.026310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.026310 (E_RNA) where: Base-Base interactions energy: -84.414 where: short stacking energy: -73.454 Base-Backbone interact. energy: -0.289 local terms energy: -143.323550 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -3.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -185.636066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.636066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.636066 (E_RNA) where: Base-Base interactions energy: -71.206 where: short stacking energy: -49.643 Base-Backbone interact. energy: -2.161 local terms energy: -112.269266 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: 2.058 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: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -779.975105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.975105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.975105 (E_RNA) where: Base-Base interactions energy: -524.786 where: short stacking energy: -233.285 Base-Backbone interact. energy: -1.067 local terms energy: -254.121965 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -71.347 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: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -754.623528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.623528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.623528 (E_RNA) where: Base-Base interactions energy: -499.471 where: short stacking energy: -226.747 Base-Backbone interact. energy: -1.010 local terms energy: -254.141958 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -55.812 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -71.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -680.347870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.347870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.347870 (E_RNA) where: Base-Base interactions energy: -462.929 where: short stacking energy: -221.007 Base-Backbone interact. energy: -2.290 local terms energy: -215.128612 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -60.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -644.542638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.542638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.542638 (E_RNA) where: Base-Base interactions energy: -437.429 where: short stacking energy: -193.588 Base-Backbone interact. energy: -0.379 local terms energy: -206.734666 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -658.179591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.179591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.179591 (E_RNA) where: Base-Base interactions energy: -423.278 where: short stacking energy: -182.440 Base-Backbone interact. energy: -0.309 local terms energy: -234.592807 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -52.246 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -58.597 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: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -624.897166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.897166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.897166 (E_RNA) where: Base-Base interactions energy: -432.941 where: short stacking energy: -180.640 Base-Backbone interact. energy: -3.911 local terms energy: -188.045140 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -42.038 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: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -521.837850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.837850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.837850 (E_RNA) where: Base-Base interactions energy: -336.772 where: short stacking energy: -153.093 Base-Backbone interact. energy: 1.131 local terms energy: -186.197308 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -37.874 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: 221 Temperature: 1.250000 Total energy: -351.347048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.347048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.347048 (E_RNA) where: Base-Base interactions energy: -197.552 where: short stacking energy: -96.597 Base-Backbone interact. energy: -1.187 local terms energy: -152.607493 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -9.395 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: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -227.548490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.548490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.548490 (E_RNA) where: Base-Base interactions energy: -96.003 where: short stacking energy: -75.840 Base-Backbone interact. energy: -0.344 local terms energy: -131.201418 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -5.081 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: 221 Temperature: 1.350000 Total energy: -232.881174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.881174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.881174 (E_RNA) where: Base-Base interactions energy: -100.499 where: short stacking energy: -60.355 Base-Backbone interact. energy: 5.031 local terms energy: -137.412536 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: 5.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -787.279816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.279816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.279816 (E_RNA) where: Base-Base interactions energy: -532.016 where: short stacking energy: -241.468 Base-Backbone interact. energy: -0.381 local terms energy: -254.883496 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -74.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -745.654921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.654921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.654921 (E_RNA) where: Base-Base interactions energy: -501.996 where: short stacking energy: -243.390 Base-Backbone interact. energy: -1.113 local terms energy: -242.546003 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -74.770 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: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -682.666049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.666049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.666049 (E_RNA) where: Base-Base interactions energy: -458.969 where: short stacking energy: -222.537 Base-Backbone interact. energy: -0.617 local terms energy: -223.080319 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -58.235 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: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -662.973021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.973021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.973021 (E_RNA) where: Base-Base interactions energy: -468.696 where: short stacking energy: -199.392 Base-Backbone interact. energy: -1.164 local terms energy: -193.113571 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -53.798 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: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -644.439446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.439446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.439446 (E_RNA) where: Base-Base interactions energy: -436.278 where: short stacking energy: -193.707 Base-Backbone interact. energy: -1.473 local terms energy: -206.688722 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -57.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -570.685318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.685318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.685318 (E_RNA) where: Base-Base interactions energy: -383.156 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.874 local terms energy: -186.655099 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -49.009 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: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -512.732998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.732998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.732998 (E_RNA) where: Base-Base interactions energy: -335.675 where: short stacking energy: -135.809 Base-Backbone interact. energy: -0.291 local terms energy: -176.767205 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -33.433 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: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -387.743614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.743614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.743614 (E_RNA) where: Base-Base interactions energy: -215.663 where: short stacking energy: -109.075 Base-Backbone interact. energy: -1.082 local terms energy: -170.998553 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -19.220 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: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -264.125581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.125581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.125581 (E_RNA) where: Base-Base interactions energy: -131.244 where: short stacking energy: -93.782 Base-Backbone interact. energy: -1.652 local terms energy: -131.229724 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -7.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -228.672312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.672312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.672312 (E_RNA) where: Base-Base interactions energy: -85.341 where: short stacking energy: -76.243 Base-Backbone interact. energy: -0.622 local terms energy: -142.709442 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -12.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -780.833254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.833254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.833254 (E_RNA) where: Base-Base interactions energy: -532.011 where: short stacking energy: -250.225 Base-Backbone interact. energy: -1.144 local terms energy: -247.678266 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -50.138 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -72.074 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: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -734.227017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.227017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.227017 (E_RNA) where: Base-Base interactions energy: -498.557 where: short stacking energy: -228.734 Base-Backbone interact. energy: -0.766 local terms energy: -234.904411 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -63.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -703.939515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.939515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.939515 (E_RNA) where: Base-Base interactions energy: -473.439 where: short stacking energy: -238.768 Base-Backbone interact. energy: -0.256 local terms energy: -230.244346 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -49.352 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -67.396 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: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -649.964724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.964724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.964724 (E_RNA) where: Base-Base interactions energy: -430.227 where: short stacking energy: -169.288 Base-Backbone interact. energy: 0.075 local terms energy: -219.813417 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -31.940 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: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -665.797165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.797165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.797165 (E_RNA) where: Base-Base interactions energy: -458.875 where: short stacking energy: -186.866 Base-Backbone interact. energy: -1.230 local terms energy: -205.691574 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -56.697 flat angles P-C4'-P energy: -16.985 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: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -579.100526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.100526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.100526 (E_RNA) where: Base-Base interactions energy: -363.196 where: short stacking energy: -166.759 Base-Backbone interact. energy: -2.913 local terms energy: -212.991655 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -50.538 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: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -520.201421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.201421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.201421 (E_RNA) where: Base-Base interactions energy: -346.085 where: short stacking energy: -144.971 Base-Backbone interact. energy: -2.764 local terms energy: -171.352556 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -31.221 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: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -340.649298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.649298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.649298 (E_RNA) where: Base-Base interactions energy: -195.944 where: short stacking energy: -97.399 Base-Backbone interact. energy: -0.095 local terms energy: -144.610228 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -16.079 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: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -268.077459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.077459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.077459 (E_RNA) where: Base-Base interactions energy: -121.710 where: short stacking energy: -71.947 Base-Backbone interact. energy: -1.145 local terms energy: -145.222139 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -11.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -216.508869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.508869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.508869 (E_RNA) where: Base-Base interactions energy: -75.749 where: short stacking energy: -61.396 Base-Backbone interact. energy: -0.766 local terms energy: -139.993372 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -1.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -785.164645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.164645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.164645 (E_RNA) where: Base-Base interactions energy: -525.528 where: short stacking energy: -243.352 Base-Backbone interact. energy: -0.457 local terms energy: -259.180306 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -49.747 flat angles P-C4'-P energy: -40.886 tors. eta vs tors. theta energy: -72.676 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: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -745.251433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.251433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.251433 (E_RNA) where: Base-Base interactions energy: -508.922 where: short stacking energy: -244.820 Base-Backbone interact. energy: -0.031 local terms energy: -236.298501 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -76.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -720.607770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.607770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.607770 (E_RNA) where: Base-Base interactions energy: -484.579 where: short stacking energy: -216.001 Base-Backbone interact. energy: -1.428 local terms energy: -234.601055 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -68.539 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: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -665.931921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.931921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.931921 (E_RNA) where: Base-Base interactions energy: -453.323 where: short stacking energy: -195.263 Base-Backbone interact. energy: 0.704 local terms energy: -213.313061 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -50.088 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: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -659.498300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.498300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.498300 (E_RNA) where: Base-Base interactions energy: -462.119 where: short stacking energy: -198.198 Base-Backbone interact. energy: -0.693 local terms energy: -196.685796 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -48.936 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: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -585.606610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.606610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.606610 (E_RNA) where: Base-Base interactions energy: -387.975 where: short stacking energy: -157.699 Base-Backbone interact. energy: -2.427 local terms energy: -195.205162 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -40.664 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: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -539.451719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.451719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.451719 (E_RNA) where: Base-Base interactions energy: -343.951 where: short stacking energy: -168.396 Base-Backbone interact. energy: -1.059 local terms energy: -194.442459 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -47.877 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: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -342.030336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.030336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.030336 (E_RNA) where: Base-Base interactions energy: -183.643 where: short stacking energy: -102.368 Base-Backbone interact. energy: 0.284 local terms energy: -158.671400 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -16.437 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: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -251.997090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.997090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.997090 (E_RNA) where: Base-Base interactions energy: -112.804 where: short stacking energy: -82.998 Base-Backbone interact. energy: -0.246 local terms energy: -138.947720 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -5.237 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: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -223.091511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.091511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.091511 (E_RNA) where: Base-Base interactions energy: -76.849 where: short stacking energy: -70.718 Base-Backbone interact. energy: 0.418 local terms energy: -146.659616 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -26.061 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: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -794.057274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.057274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.057274 (E_RNA) where: Base-Base interactions energy: -540.335 where: short stacking energy: -236.443 Base-Backbone interact. energy: -1.284 local terms energy: -252.438192 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -70.871 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: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -726.315274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.315274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.315274 (E_RNA) where: Base-Base interactions energy: -476.075 where: short stacking energy: -223.433 Base-Backbone interact. energy: -1.465 local terms energy: -248.776095 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -72.504 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: 225 Temperature: 1.000000 Total energy: -708.281739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.281739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.281739 (E_RNA) where: Base-Base interactions energy: -484.734 where: short stacking energy: -226.193 Base-Backbone interact. energy: -1.298 local terms energy: -222.250396 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -56.351 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: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -685.050016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.050016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.050016 (E_RNA) where: Base-Base interactions energy: -482.273 where: short stacking energy: -192.235 Base-Backbone interact. energy: -0.810 local terms energy: -201.966953 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -47.401 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: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -629.563296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.563296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.563296 (E_RNA) where: Base-Base interactions energy: -420.452 where: short stacking energy: -185.573 Base-Backbone interact. energy: -0.773 local terms energy: -208.338683 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -46.859 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: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -571.768512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.768512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.768512 (E_RNA) where: Base-Base interactions energy: -394.558 where: short stacking energy: -178.904 Base-Backbone interact. energy: -0.402 local terms energy: -176.808640 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -534.755499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.755499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.755499 (E_RNA) where: Base-Base interactions energy: -352.829 where: short stacking energy: -167.679 Base-Backbone interact. energy: -1.337 local terms energy: -180.589184 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -35.669 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: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -360.910008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.910008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.910008 (E_RNA) where: Base-Base interactions energy: -190.205 where: short stacking energy: -101.773 Base-Backbone interact. energy: -2.378 local terms energy: -168.326847 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -21.011 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: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -259.036540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.036540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.036540 (E_RNA) where: Base-Base interactions energy: -131.505 where: short stacking energy: -89.422 Base-Backbone interact. energy: -1.516 local terms energy: -126.015941 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -2.130 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: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -216.366459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.366459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.366459 (E_RNA) where: Base-Base interactions energy: -94.063 where: short stacking energy: -80.179 Base-Backbone interact. energy: 0.598 local terms energy: -122.901618 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -4.240 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: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -780.126404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.126404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.126404 (E_RNA) where: Base-Base interactions energy: -514.967 where: short stacking energy: -236.469 Base-Backbone interact. energy: -0.147 local terms energy: -265.012806 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -53.381 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -74.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -738.606986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.606986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.606986 (E_RNA) where: Base-Base interactions energy: -516.330 where: short stacking energy: -223.267 Base-Backbone interact. energy: 0.302 local terms energy: -222.579016 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -62.202 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: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -722.909231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.909231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.909231 (E_RNA) where: Base-Base interactions energy: -503.698 where: short stacking energy: -220.947 Base-Backbone interact. energy: -1.111 local terms energy: -218.099991 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -47.615 flat angles P-C4'-P energy: -33.159 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: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -694.515749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.515749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.515749 (E_RNA) where: Base-Base interactions energy: -484.077 where: short stacking energy: -191.985 Base-Backbone interact. energy: -0.778 local terms energy: -209.660395 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -50.897 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: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -625.143441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.143441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.143441 (E_RNA) where: Base-Base interactions energy: -441.240 where: short stacking energy: -195.475 Base-Backbone interact. energy: -1.427 local terms energy: -182.475573 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -49.618 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: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -583.059271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.059271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.059271 (E_RNA) where: Base-Base interactions energy: -367.749 where: short stacking energy: -170.730 Base-Backbone interact. energy: -0.152 local terms energy: -215.157692 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -41.082 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: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -532.309762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.309762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.309762 (E_RNA) where: Base-Base interactions energy: -342.753 where: short stacking energy: -156.572 Base-Backbone interact. energy: -0.303 local terms energy: -189.253511 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -362.960456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.960456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.960456 (E_RNA) where: Base-Base interactions energy: -195.133 where: short stacking energy: -107.451 Base-Backbone interact. energy: 0.196 local terms energy: -168.023431 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -18.127 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: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -243.246353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.246353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.246353 (E_RNA) where: Base-Base interactions energy: -107.019 where: short stacking energy: -77.787 Base-Backbone interact. energy: -0.528 local terms energy: -135.699186 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -2.783 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: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -238.603919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.603919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.603919 (E_RNA) where: Base-Base interactions energy: -118.869 where: short stacking energy: -72.742 Base-Backbone interact. energy: -1.090 local terms energy: -118.644843 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -5.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -794.784024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.784024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.784024 (E_RNA) where: Base-Base interactions energy: -538.127 where: short stacking energy: -234.744 Base-Backbone interact. energy: -1.516 local terms energy: -255.141531 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -56.353 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -73.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -736.708717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.708717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.708717 (E_RNA) where: Base-Base interactions energy: -492.955 where: short stacking energy: -219.313 Base-Backbone interact. energy: -1.766 local terms energy: -241.987807 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -61.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -725.284119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.284119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.284119 (E_RNA) where: Base-Base interactions energy: -491.906 where: short stacking energy: -220.042 Base-Backbone interact. energy: -1.291 local terms energy: -232.087836 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -66.836 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: 227 Temperature: 1.050000 Total energy: -676.960732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.960732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.960732 (E_RNA) where: Base-Base interactions energy: -477.502 where: short stacking energy: -188.070 Base-Backbone interact. energy: -0.890 local terms energy: -198.568471 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -53.838 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: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -582.324875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.324875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.324875 (E_RNA) where: Base-Base interactions energy: -387.755 where: short stacking energy: -171.430 Base-Backbone interact. energy: -1.162 local terms energy: -193.408093 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -558.531465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.531465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.531465 (E_RNA) where: Base-Base interactions energy: -368.359 where: short stacking energy: -171.486 Base-Backbone interact. energy: -0.204 local terms energy: -189.968650 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -43.874 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: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -582.837553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.837553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.837553 (E_RNA) where: Base-Base interactions energy: -388.560 where: short stacking energy: -180.461 Base-Backbone interact. energy: -0.783 local terms energy: -193.494771 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -42.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -347.630440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.630440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.630440 (E_RNA) where: Base-Base interactions energy: -185.038 where: short stacking energy: -112.801 Base-Backbone interact. energy: 0.224 local terms energy: -162.816828 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -18.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -258.414582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.414582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.414582 (E_RNA) where: Base-Base interactions energy: -107.122 where: short stacking energy: -66.722 Base-Backbone interact. energy: -0.640 local terms energy: -150.653093 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -22.882 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: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -208.865914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.865914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.865914 (E_RNA) where: Base-Base interactions energy: -76.717 where: short stacking energy: -70.010 Base-Backbone interact. energy: 0.717 local terms energy: -132.865770 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -4.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -795.679216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.679216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.679216 (E_RNA) where: Base-Base interactions energy: -540.629 where: short stacking energy: -247.854 Base-Backbone interact. energy: -0.049 local terms energy: -255.000949 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -76.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -746.582788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.582788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.582788 (E_RNA) where: Base-Base interactions energy: -514.968 where: short stacking energy: -220.265 Base-Backbone interact. energy: -0.485 local terms energy: -231.130238 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -60.796 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: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -720.879218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.879218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.879218 (E_RNA) where: Base-Base interactions energy: -488.707 where: short stacking energy: -233.462 Base-Backbone interact. energy: -0.910 local terms energy: -231.262990 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -68.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -660.907058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.907058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.907058 (E_RNA) where: Base-Base interactions energy: -437.162 where: short stacking energy: -178.552 Base-Backbone interact. energy: -0.501 local terms energy: -223.243913 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -561.133403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.133403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.133403 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.383 local terms energy: -195.952518 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -577.266048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.266048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.266048 (E_RNA) where: Base-Base interactions energy: -377.061 where: short stacking energy: -180.238 Base-Backbone interact. energy: 0.285 local terms energy: -200.489896 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -595.864921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.864921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.864921 (E_RNA) where: Base-Base interactions energy: -408.851 where: short stacking energy: -182.912 Base-Backbone interact. energy: -0.235 local terms energy: -186.779248 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -23.361 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: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -335.711936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.711936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.711936 (E_RNA) where: Base-Base interactions energy: -168.816 where: short stacking energy: -95.028 Base-Backbone interact. energy: -0.755 local terms energy: -166.141268 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -48.140 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -9.473 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: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -229.140873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.140873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.140873 (E_RNA) where: Base-Base interactions energy: -107.468 where: short stacking energy: -58.277 Base-Backbone interact. energy: -1.846 local terms energy: -119.826440 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: 10.713 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: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -222.331147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.331147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.331147 (E_RNA) where: Base-Base interactions energy: -83.949 where: short stacking energy: -73.243 Base-Backbone interact. energy: -0.412 local terms energy: -137.969664 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -14.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -774.482525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.482525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.482525 (E_RNA) where: Base-Base interactions energy: -529.702 where: short stacking energy: -241.651 Base-Backbone interact. energy: -0.156 local terms energy: -244.624843 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -74.244 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: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -750.159113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.159113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.159113 (E_RNA) where: Base-Base interactions energy: -511.765 where: short stacking energy: -227.408 Base-Backbone interact. energy: -1.887 local terms energy: -236.508029 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -67.520 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: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -723.075437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.075437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.075437 (E_RNA) where: Base-Base interactions energy: -477.081 where: short stacking energy: -230.900 Base-Backbone interact. energy: -0.185 local terms energy: -245.810041 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -55.581 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -70.521 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: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -664.167972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.167972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.167972 (E_RNA) where: Base-Base interactions energy: -472.207 where: short stacking energy: -198.032 Base-Backbone interact. energy: -0.669 local terms energy: -191.292137 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -556.843642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.843642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.843642 (E_RNA) where: Base-Base interactions energy: -351.909 where: short stacking energy: -152.882 Base-Backbone interact. energy: -0.988 local terms energy: -203.946900 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -38.944 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: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -603.642173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.642173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.642173 (E_RNA) where: Base-Base interactions energy: -407.232 where: short stacking energy: -177.822 Base-Backbone interact. energy: -1.115 local terms energy: -195.295705 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -42.960 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: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -535.996785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.996785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.996785 (E_RNA) where: Base-Base interactions energy: -337.332 where: short stacking energy: -146.729 Base-Backbone interact. energy: -0.080 local terms energy: -198.584950 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -291.593219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.593219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.593219 (E_RNA) where: Base-Base interactions energy: -155.728 where: short stacking energy: -97.236 Base-Backbone interact. energy: -0.841 local terms energy: -135.024054 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -10.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -212.839874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.839874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.839874 (E_RNA) where: Base-Base interactions energy: -82.513 where: short stacking energy: -68.986 Base-Backbone interact. energy: -1.331 local terms energy: -128.995873 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -0.363 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: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -222.361027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.361027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.361027 (E_RNA) where: Base-Base interactions energy: -94.581 where: short stacking energy: -57.003 Base-Backbone interact. energy: -0.524 local terms energy: -127.255772 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -3.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -768.893639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.893639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.893639 (E_RNA) where: Base-Base interactions energy: -512.370 where: short stacking energy: -223.622 Base-Backbone interact. energy: -1.191 local terms energy: -255.332775 where: bonds (distance) C4'-P energy: -46.173 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -73.797 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: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -756.755567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.755567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.755567 (E_RNA) where: Base-Base interactions energy: -509.559 where: short stacking energy: -224.084 Base-Backbone interact. energy: -0.582 local terms energy: -246.614298 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -56.561 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -66.685 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: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -702.092200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.092200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.092200 (E_RNA) where: Base-Base interactions energy: -479.809 where: short stacking energy: -189.799 Base-Backbone interact. energy: -1.365 local terms energy: -220.918358 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -49.848 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: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -728.307704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.307704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.307704 (E_RNA) where: Base-Base interactions energy: -488.094 where: short stacking energy: -221.745 Base-Backbone interact. energy: -1.726 local terms energy: -238.487735 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -71.030 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: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -548.655231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.655231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.655231 (E_RNA) where: Base-Base interactions energy: -366.454 where: short stacking energy: -145.938 Base-Backbone interact. energy: -0.989 local terms energy: -181.211962 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -577.039930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.039930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.039930 (E_RNA) where: Base-Base interactions energy: -387.103 where: short stacking energy: -164.970 Base-Backbone interact. energy: -1.283 local terms energy: -188.653951 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -37.467 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: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -540.485223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.485223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.485223 (E_RNA) where: Base-Base interactions energy: -347.492 where: short stacking energy: -145.294 Base-Backbone interact. energy: 0.568 local terms energy: -193.561398 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -37.783 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: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -289.851227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.851227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.851227 (E_RNA) where: Base-Base interactions energy: -152.628 where: short stacking energy: -75.863 Base-Backbone interact. energy: -0.107 local terms energy: -137.116789 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -10.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -271.001386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.001386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.001386 (E_RNA) where: Base-Base interactions energy: -117.500 where: short stacking energy: -78.379 Base-Backbone interact. energy: 3.140 local terms energy: -156.641945 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -7.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -203.046955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.046955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.046955 (E_RNA) where: Base-Base interactions energy: -65.652 where: short stacking energy: -61.120 Base-Backbone interact. energy: 0.936 local terms energy: -138.331727 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -4.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -785.596375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.596375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.596375 (E_RNA) where: Base-Base interactions energy: -539.710 where: short stacking energy: -246.767 Base-Backbone interact. energy: 0.180 local terms energy: -246.066098 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -74.451 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: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -764.555354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.555354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.555354 (E_RNA) where: Base-Base interactions energy: -530.015 where: short stacking energy: -236.345 Base-Backbone interact. energy: 0.218 local terms energy: -234.758473 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -22.382 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: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -720.322414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.322414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.322414 (E_RNA) where: Base-Base interactions energy: -506.346 where: short stacking energy: -209.237 Base-Backbone interact. energy: -1.762 local terms energy: -212.214810 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -722.146615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.146615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.146615 (E_RNA) where: Base-Base interactions energy: -487.852 where: short stacking energy: -249.113 Base-Backbone interact. energy: 0.826 local terms energy: -235.121188 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -74.315 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: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -587.647921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.647921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.647921 (E_RNA) where: Base-Base interactions energy: -389.568 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.703 local terms energy: -197.376569 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -37.551 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: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -551.714305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.714305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.714305 (E_RNA) where: Base-Base interactions energy: -368.146 where: short stacking energy: -158.784 Base-Backbone interact. energy: -0.220 local terms energy: -183.348199 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -39.630 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: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -499.054871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.054871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.054871 (E_RNA) where: Base-Base interactions energy: -339.344 where: short stacking energy: -136.950 Base-Backbone interact. energy: -0.819 local terms energy: -158.891608 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -24.242 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: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -276.951037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.951037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.951037 (E_RNA) where: Base-Base interactions energy: -133.488 where: short stacking energy: -82.200 Base-Backbone interact. energy: -0.099 local terms energy: -143.364795 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -1.691 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: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -282.704914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.704914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.704914 (E_RNA) where: Base-Base interactions energy: -129.151 where: short stacking energy: -82.711 Base-Backbone interact. energy: -1.331 local terms energy: -152.223347 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -6.042 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: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -205.140307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.140307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.140307 (E_RNA) where: Base-Base interactions energy: -76.668 where: short stacking energy: -64.368 Base-Backbone interact. energy: 0.010 local terms energy: -128.482661 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -6.422 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: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -780.029590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.029590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.029590 (E_RNA) where: Base-Base interactions energy: -532.160 where: short stacking energy: -255.509 Base-Backbone interact. energy: -2.072 local terms energy: -245.797530 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -73.387 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: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -734.971688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.971688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.971688 (E_RNA) where: Base-Base interactions energy: -508.434 where: short stacking energy: -235.589 Base-Backbone interact. energy: -1.232 local terms energy: -225.305246 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -65.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -734.482804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.482804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.482804 (E_RNA) where: Base-Base interactions energy: -496.883 where: short stacking energy: -249.012 Base-Backbone interact. energy: -0.123 local terms energy: -237.477195 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -54.156 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -72.557 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: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -661.836456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.836456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.836456 (E_RNA) where: Base-Base interactions energy: -471.037 where: short stacking energy: -185.097 Base-Backbone interact. energy: -0.572 local terms energy: -190.227920 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -43.844 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: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -643.928611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.928611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.928611 (E_RNA) where: Base-Base interactions energy: -424.858 where: short stacking energy: -200.624 Base-Backbone interact. energy: -1.339 local terms energy: -217.731665 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -48.762 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: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -576.045677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.045677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.045677 (E_RNA) where: Base-Base interactions energy: -376.512 where: short stacking energy: -167.742 Base-Backbone interact. energy: -1.695 local terms energy: -197.838947 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -47.917 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: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -499.126105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.126105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.126105 (E_RNA) where: Base-Base interactions energy: -328.052 where: short stacking energy: -152.697 Base-Backbone interact. energy: 1.868 local terms energy: -172.942376 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -31.661 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: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -235.593141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.593141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.593141 (E_RNA) where: Base-Base interactions energy: -95.563 where: short stacking energy: -93.393 Base-Backbone interact. energy: -2.057 local terms energy: -137.973952 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -11.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -260.145734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.145734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.145734 (E_RNA) where: Base-Base interactions energy: -123.608 where: short stacking energy: -65.629 Base-Backbone interact. energy: -0.750 local terms energy: -135.787976 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: 12.304 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: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -202.820542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.820542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.820542 (E_RNA) where: Base-Base interactions energy: -73.394 where: short stacking energy: -54.090 Base-Backbone interact. energy: -1.047 local terms energy: -128.379485 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -1.196 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: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -786.612408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.612408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.612408 (E_RNA) where: Base-Base interactions energy: -529.110 where: short stacking energy: -232.467 Base-Backbone interact. energy: -1.341 local terms energy: -256.161533 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -75.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -754.213758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.213758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.213758 (E_RNA) where: Base-Base interactions energy: -511.726 where: short stacking energy: -231.707 Base-Backbone interact. energy: 0.298 local terms energy: -242.785707 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -67.959 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: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -708.774782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.774782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.774782 (E_RNA) where: Base-Base interactions energy: -485.762 where: short stacking energy: -224.903 Base-Backbone interact. energy: -1.279 local terms energy: -221.733491 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -59.188 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: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -690.462763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.462763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.462763 (E_RNA) where: Base-Base interactions energy: -480.983 where: short stacking energy: -195.909 Base-Backbone interact. energy: -1.163 local terms energy: -208.316788 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -44.389 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: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -610.585976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.585976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.585976 (E_RNA) where: Base-Base interactions energy: -412.311 where: short stacking energy: -181.008 Base-Backbone interact. energy: -0.578 local terms energy: -197.697373 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -49.494 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: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -599.154191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.154191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.154191 (E_RNA) where: Base-Base interactions energy: -399.582 where: short stacking energy: -175.090 Base-Backbone interact. energy: -0.674 local terms energy: -198.897434 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -437.706137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.706137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.706137 (E_RNA) where: Base-Base interactions energy: -273.322 where: short stacking energy: -125.670 Base-Backbone interact. energy: -0.717 local terms energy: -163.666888 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -24.009 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: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -298.385002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.385002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.385002 (E_RNA) where: Base-Base interactions energy: -159.297 where: short stacking energy: -101.980 Base-Backbone interact. energy: -1.368 local terms energy: -137.719811 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -9.601 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: 233 Temperature: 1.300000 Total energy: -224.289595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.289595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.289595 (E_RNA) where: Base-Base interactions energy: -76.775 where: short stacking energy: -58.588 Base-Backbone interact. energy: -0.681 local terms energy: -146.834472 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -6.804 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: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -199.893249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.893249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.893249 (E_RNA) where: Base-Base interactions energy: -69.502 where: short stacking energy: -41.066 Base-Backbone interact. energy: -0.349 local terms energy: -130.042194 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: 8.083 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: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -786.254475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.254475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.254475 (E_RNA) where: Base-Base interactions energy: -537.661 where: short stacking energy: -243.113 Base-Backbone interact. energy: -0.601 local terms energy: -247.992473 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -73.972 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: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -766.819104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.819104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.819104 (E_RNA) where: Base-Base interactions energy: -515.117 where: short stacking energy: -246.325 Base-Backbone interact. energy: -0.228 local terms energy: -251.474357 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -73.798 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: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -700.207934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.207934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.207934 (E_RNA) where: Base-Base interactions energy: -489.700 where: short stacking energy: -189.236 Base-Backbone interact. energy: -1.075 local terms energy: -209.432283 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -41.560 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: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -690.205254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.205254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.205254 (E_RNA) where: Base-Base interactions energy: -460.749 where: short stacking energy: -226.717 Base-Backbone interact. energy: -1.628 local terms energy: -227.828162 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -64.277 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: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -601.957634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.957634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.957634 (E_RNA) where: Base-Base interactions energy: -389.006 where: short stacking energy: -183.912 Base-Backbone interact. energy: -0.679 local terms energy: -212.273419 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -49.889 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: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -617.644745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.644745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.644745 (E_RNA) where: Base-Base interactions energy: -417.472 where: short stacking energy: -185.599 Base-Backbone interact. energy: -1.332 local terms energy: -198.839939 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -22.807 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: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -431.812263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.812263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.812263 (E_RNA) where: Base-Base interactions energy: -282.053 where: short stacking energy: -127.074 Base-Backbone interact. energy: 0.075 local terms energy: -149.834194 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -14.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -364.126812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.126812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.126812 (E_RNA) where: Base-Base interactions energy: -216.309 where: short stacking energy: -112.982 Base-Backbone interact. energy: -1.407 local terms energy: -146.410965 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -17.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -254.765558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.765558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.765558 (E_RNA) where: Base-Base interactions energy: -112.387 where: short stacking energy: -87.261 Base-Backbone interact. energy: 0.682 local terms energy: -143.059755 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -6.886 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: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -193.206271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.206271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.206271 (E_RNA) where: Base-Base interactions energy: -72.811 where: short stacking energy: -60.060 Base-Backbone interact. energy: -0.168 local terms energy: -120.226348 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: 2.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -769.723404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.723404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.723404 (E_RNA) where: Base-Base interactions energy: -511.032 where: short stacking energy: -220.584 Base-Backbone interact. energy: -2.303 local terms energy: -256.387764 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -71.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -757.832338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.832338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.832338 (E_RNA) where: Base-Base interactions energy: -517.047 where: short stacking energy: -247.853 Base-Backbone interact. energy: -1.572 local terms energy: -239.213515 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -39.565 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: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -720.959434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.959434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.959434 (E_RNA) where: Base-Base interactions energy: -509.152 where: short stacking energy: -199.366 Base-Backbone interact. energy: -3.021 local terms energy: -208.786559 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -714.375374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.375374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.375374 (E_RNA) where: Base-Base interactions energy: -479.099 where: short stacking energy: -232.752 Base-Backbone interact. energy: -0.728 local terms energy: -234.548636 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -67.498 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: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -588.419700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.419700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.419700 (E_RNA) where: Base-Base interactions energy: -382.389 where: short stacking energy: -173.837 Base-Backbone interact. energy: -0.098 local terms energy: -205.932539 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -47.442 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: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -597.585523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.585523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.585523 (E_RNA) where: Base-Base interactions energy: -392.829 where: short stacking energy: -178.999 Base-Backbone interact. energy: -1.294 local terms energy: -203.462740 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -45.303 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: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -427.559976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.559976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.559976 (E_RNA) where: Base-Base interactions energy: -268.194 where: short stacking energy: -131.435 Base-Backbone interact. energy: 2.143 local terms energy: -161.508948 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -23.377 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: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -378.721187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.721187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.721187 (E_RNA) where: Base-Base interactions energy: -228.227 where: short stacking energy: -111.551 Base-Backbone interact. energy: -0.390 local terms energy: -150.104533 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -230.169180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.169180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.169180 (E_RNA) where: Base-Base interactions energy: -117.949 where: short stacking energy: -69.854 Base-Backbone interact. energy: 0.162 local terms energy: -112.381543 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: 8.873 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: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -202.091771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.091771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.091771 (E_RNA) where: Base-Base interactions energy: -78.442 where: short stacking energy: -66.273 Base-Backbone interact. energy: -0.581 local terms energy: -123.068987 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: 3.443 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: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -787.495180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.495180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.495180 (E_RNA) where: Base-Base interactions energy: -528.118 where: short stacking energy: -242.600 Base-Backbone interact. energy: -0.473 local terms energy: -258.904253 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -70.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -769.004681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.004681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.004681 (E_RNA) where: Base-Base interactions energy: -520.491 where: short stacking energy: -234.298 Base-Backbone interact. energy: -0.801 local terms energy: -247.712718 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -69.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -739.134888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.134888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.134888 (E_RNA) where: Base-Base interactions energy: -492.931 where: short stacking energy: -222.643 Base-Backbone interact. energy: -0.974 local terms energy: -245.229661 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -38.737 tors. eta vs tors. theta energy: -70.538 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: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -685.548383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.548383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.548383 (E_RNA) where: Base-Base interactions energy: -476.781 where: short stacking energy: -182.876 Base-Backbone interact. energy: -0.556 local terms energy: -208.211941 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -49.665 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: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -603.954745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.954745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.954745 (E_RNA) where: Base-Base interactions energy: -400.153 where: short stacking energy: -183.204 Base-Backbone interact. energy: 0.122 local terms energy: -203.923901 where: bonds (distance) C4'-P energy: -47.367 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -43.325 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: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -554.685009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.685009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.685009 (E_RNA) where: Base-Base interactions energy: -356.547 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.986 local terms energy: -197.152250 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -43.577 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: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -457.458299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.458299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.458299 (E_RNA) where: Base-Base interactions energy: -282.662 where: short stacking energy: -130.276 Base-Backbone interact. energy: -0.524 local terms energy: -174.272138 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -28.644 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: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -407.595315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.595315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.595315 (E_RNA) where: Base-Base interactions energy: -233.405 where: short stacking energy: -114.204 Base-Backbone interact. energy: 3.324 local terms energy: -177.513971 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -19.059 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: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -261.052700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.052700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.052700 (E_RNA) where: Base-Base interactions energy: -121.769 where: short stacking energy: -77.584 Base-Backbone interact. energy: -0.618 local terms energy: -138.665126 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -14.556 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: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -212.349840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.349840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.349840 (E_RNA) where: Base-Base interactions energy: -93.025 where: short stacking energy: -56.605 Base-Backbone interact. energy: -0.860 local terms energy: -118.463892 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -1.172 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: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -773.978394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.978394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.978394 (E_RNA) where: Base-Base interactions energy: -523.510 where: short stacking energy: -238.000 Base-Backbone interact. energy: -2.272 local terms energy: -248.196842 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -69.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -765.270809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.270809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.270809 (E_RNA) where: Base-Base interactions energy: -529.400 where: short stacking energy: -252.352 Base-Backbone interact. energy: -0.107 local terms energy: -235.763539 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -71.205 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: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -720.838325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.838325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.838325 (E_RNA) where: Base-Base interactions energy: -485.745 where: short stacking energy: -208.126 Base-Backbone interact. energy: -1.012 local terms energy: -234.081136 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -56.344 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -59.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -722.011857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.011857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.011857 (E_RNA) where: Base-Base interactions energy: -496.590 where: short stacking energy: -205.178 Base-Backbone interact. energy: -1.687 local terms energy: -223.734241 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -53.542 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: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -584.125373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.125373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.125373 (E_RNA) where: Base-Base interactions energy: -394.768 where: short stacking energy: -179.033 Base-Backbone interact. energy: -0.721 local terms energy: -188.636288 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -44.563 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: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -582.991816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.991816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.991816 (E_RNA) where: Base-Base interactions energy: -387.720 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.783 local terms energy: -194.488274 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -448.476247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.476247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.476247 (E_RNA) where: Base-Base interactions energy: -281.165 where: short stacking energy: -126.504 Base-Backbone interact. energy: -0.858 local terms energy: -166.453512 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -26.409 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: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -398.545894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.545894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.545894 (E_RNA) where: Base-Base interactions energy: -230.568 where: short stacking energy: -119.472 Base-Backbone interact. energy: 1.278 local terms energy: -169.255434 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -22.390 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: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -267.278428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.278428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.278428 (E_RNA) where: Base-Base interactions energy: -129.213 where: short stacking energy: -82.366 Base-Backbone interact. energy: -0.227 local terms energy: -137.837933 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -3.281 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: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -272.146353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.146353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.146353 (E_RNA) where: Base-Base interactions energy: -134.065 where: short stacking energy: -88.501 Base-Backbone interact. energy: 2.726 local terms energy: -140.806719 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -7.309 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: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -771.993248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.993248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.993248 (E_RNA) where: Base-Base interactions energy: -513.031 where: short stacking energy: -237.307 Base-Backbone interact. energy: -0.587 local terms energy: -258.375307 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -37.797 tors. eta vs tors. theta energy: -76.102 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: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -751.750409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.750409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.750409 (E_RNA) where: Base-Base interactions energy: -505.370 where: short stacking energy: -229.724 Base-Backbone interact. energy: -0.185 local terms energy: -246.195802 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -55.003 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -66.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -733.264877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.264877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.264877 (E_RNA) where: Base-Base interactions energy: -504.268 where: short stacking energy: -215.301 Base-Backbone interact. energy: -0.118 local terms energy: -228.878936 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -63.783 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: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -682.916510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.916510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.916510 (E_RNA) where: Base-Base interactions energy: -478.298 where: short stacking energy: -193.392 Base-Backbone interact. energy: -1.042 local terms energy: -203.575893 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -34.252 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -609.365829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.365829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.365829 (E_RNA) where: Base-Base interactions energy: -410.810 where: short stacking energy: -191.014 Base-Backbone interact. energy: -1.140 local terms energy: -197.416144 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -44.699 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: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -602.672727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.672727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.672727 (E_RNA) where: Base-Base interactions energy: -397.458 where: short stacking energy: -177.654 Base-Backbone interact. energy: 1.691 local terms energy: -206.905585 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -46.366 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: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -464.691036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.691036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.691036 (E_RNA) where: Base-Base interactions energy: -289.047 where: short stacking energy: -138.732 Base-Backbone interact. energy: -0.051 local terms energy: -175.592477 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -419.339916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.339916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.339916 (E_RNA) where: Base-Base interactions energy: -251.189 where: short stacking energy: -130.949 Base-Backbone interact. energy: -0.831 local terms energy: -167.319804 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -26.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -278.363878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.363878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.363878 (E_RNA) where: Base-Base interactions energy: -150.409 where: short stacking energy: -108.274 Base-Backbone interact. energy: -0.257 local terms energy: -127.698124 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -14.146 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: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -248.461677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.461677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.461677 (E_RNA) where: Base-Base interactions energy: -119.942 where: short stacking energy: -69.130 Base-Backbone interact. energy: -0.763 local terms energy: -127.757226 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -1.726 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: 239 Temperature: 0.900000 Total energy: -771.412730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.412730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.412730 (E_RNA) where: Base-Base interactions energy: -513.700 where: short stacking energy: -233.830 Base-Backbone interact. energy: -0.022 local terms energy: -257.691367 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -54.430 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -71.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -777.484848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.484848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.484848 (E_RNA) where: Base-Base interactions energy: -530.512 where: short stacking energy: -232.521 Base-Backbone interact. energy: -1.864 local terms energy: -245.108826 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -69.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -726.610205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.610205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.610205 (E_RNA) where: Base-Base interactions energy: -483.262 where: short stacking energy: -230.618 Base-Backbone interact. energy: -0.405 local terms energy: -242.942579 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -68.005 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: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -710.006283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.006283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.006283 (E_RNA) where: Base-Base interactions energy: -500.955 where: short stacking energy: -199.894 Base-Backbone interact. energy: -1.265 local terms energy: -207.786359 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -45.487 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: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -615.259009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.259009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.259009 (E_RNA) where: Base-Base interactions energy: -413.308 where: short stacking energy: -177.686 Base-Backbone interact. energy: 1.497 local terms energy: -203.448618 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -52.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -570.370927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.370927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.370927 (E_RNA) where: Base-Base interactions energy: -369.746 where: short stacking energy: -162.057 Base-Backbone interact. energy: -1.205 local terms energy: -199.419916 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -29.187 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: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -445.611968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.611968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.611968 (E_RNA) where: Base-Base interactions energy: -256.086 where: short stacking energy: -126.404 Base-Backbone interact. energy: -0.660 local terms energy: -188.866107 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -31.293 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: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -455.433298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.433298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.433298 (E_RNA) where: Base-Base interactions energy: -273.076 where: short stacking energy: -118.829 Base-Backbone interact. energy: -0.971 local terms energy: -181.385871 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -248.271782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.271782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.271782 (E_RNA) where: Base-Base interactions energy: -104.877 where: short stacking energy: -64.299 Base-Backbone interact. energy: -0.197 local terms energy: -143.198145 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: 5.572 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: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -235.598909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.598909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.598909 (E_RNA) where: Base-Base interactions energy: -103.239 where: short stacking energy: -59.173 Base-Backbone interact. energy: -0.673 local terms energy: -131.686454 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -3.693 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: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -767.340618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.340618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.340618 (E_RNA) where: Base-Base interactions energy: -532.536 where: short stacking energy: -239.584 Base-Backbone interact. energy: -0.037 local terms energy: -234.767208 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -65.671 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: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -757.957307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.957307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.957307 (E_RNA) where: Base-Base interactions energy: -522.981 where: short stacking energy: -226.976 Base-Backbone interact. energy: -0.403 local terms energy: -234.573390 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -57.065 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -66.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -723.643073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.643073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.643073 (E_RNA) where: Base-Base interactions energy: -508.143 where: short stacking energy: -201.828 Base-Backbone interact. energy: -0.630 local terms energy: -214.869493 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -58.708 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: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -721.445793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.445793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.445793 (E_RNA) where: Base-Base interactions energy: -468.671 where: short stacking energy: -214.758 Base-Backbone interact. energy: -0.219 local terms energy: -252.555675 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -65.319 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: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -614.608827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.608827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.608827 (E_RNA) where: Base-Base interactions energy: -400.585 where: short stacking energy: -175.443 Base-Backbone interact. energy: -1.315 local terms energy: -212.708597 where: bonds (distance) C4'-P energy: -51.154 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -573.778843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.778843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.778843 (E_RNA) where: Base-Base interactions energy: -363.403 where: short stacking energy: -153.713 Base-Backbone interact. energy: -0.272 local terms energy: -210.103014 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -40.466 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: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -481.713063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.713063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.713063 (E_RNA) where: Base-Base interactions energy: -295.439 where: short stacking energy: -147.606 Base-Backbone interact. energy: -0.221 local terms energy: -186.052698 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -37.378 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: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -431.698286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.698286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.698286 (E_RNA) where: Base-Base interactions energy: -283.523 where: short stacking energy: -122.943 Base-Backbone interact. energy: -0.680 local terms energy: -147.494928 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -21.126 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: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -297.774030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.774030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.774030 (E_RNA) where: Base-Base interactions energy: -164.048 where: short stacking energy: -101.824 Base-Backbone interact. energy: 0.068 local terms energy: -133.794099 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -16.370 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: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -193.817896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.817896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.817896 (E_RNA) where: Base-Base interactions energy: -77.631 where: short stacking energy: -71.363 Base-Backbone interact. energy: -0.307 local terms energy: -115.879881 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -38.046 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -1.037 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: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -761.826931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.826931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.826931 (E_RNA) where: Base-Base interactions energy: -513.821 where: short stacking energy: -216.159 Base-Backbone interact. energy: 0.382 local terms energy: -248.387252 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -55.226 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -71.594 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: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -761.513719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.513719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.513719 (E_RNA) where: Base-Base interactions energy: -516.331 where: short stacking energy: -240.271 Base-Backbone interact. energy: -0.300 local terms energy: -244.883238 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -69.108 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: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -724.918365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.918365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.918365 (E_RNA) where: Base-Base interactions energy: -502.649 where: short stacking energy: -207.503 Base-Backbone interact. energy: -0.022 local terms energy: -222.247137 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -52.624 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: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -673.534167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.534167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.534167 (E_RNA) where: Base-Base interactions energy: -448.352 where: short stacking energy: -213.308 Base-Backbone interact. energy: 0.783 local terms energy: -225.965391 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -64.642 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: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -571.332974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.332974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.332974 (E_RNA) where: Base-Base interactions energy: -364.823 where: short stacking energy: -168.403 Base-Backbone interact. energy: -1.162 local terms energy: -205.347693 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -41.918 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: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -592.848316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.848316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.848316 (E_RNA) where: Base-Base interactions energy: -402.220 where: short stacking energy: -183.621 Base-Backbone interact. energy: 2.447 local terms energy: -193.074477 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -41.337 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: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -433.686780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.686780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.686780 (E_RNA) where: Base-Base interactions energy: -269.571 where: short stacking energy: -129.666 Base-Backbone interact. energy: 2.480 local terms energy: -166.595416 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -18.938 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: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -444.051888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.051888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.051888 (E_RNA) where: Base-Base interactions energy: -276.602 where: short stacking energy: -133.440 Base-Backbone interact. energy: -0.143 local terms energy: -167.306385 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -27.925 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: 241 Temperature: 1.300000 Total energy: -278.232052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.232052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.232052 (E_RNA) where: Base-Base interactions energy: -147.685 where: short stacking energy: -98.749 Base-Backbone interact. energy: 1.778 local terms energy: -132.325416 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -2.783 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: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -199.325853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.325853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.325853 (E_RNA) where: Base-Base interactions energy: -76.183 where: short stacking energy: -69.203 Base-Backbone interact. energy: -0.866 local terms energy: -122.276956 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: 4.409 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: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -774.393672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.393672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.393672 (E_RNA) where: Base-Base interactions energy: -504.296 where: short stacking energy: -233.055 Base-Backbone interact. energy: -0.472 local terms energy: -269.625905 where: bonds (distance) C4'-P energy: -51.633 bonds (distance) P-C4' energy: -52.621 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -74.433 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: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -759.909844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.909844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.909844 (E_RNA) where: Base-Base interactions energy: -517.095 where: short stacking energy: -238.126 Base-Backbone interact. energy: -0.618 local terms energy: -242.196945 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -66.008 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: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -706.704960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.704960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.704960 (E_RNA) where: Base-Base interactions energy: -460.737 where: short stacking energy: -217.147 Base-Backbone interact. energy: -0.305 local terms energy: -245.662937 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -67.188 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: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -705.280927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.280927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.280927 (E_RNA) where: Base-Base interactions energy: -484.783 where: short stacking energy: -208.557 Base-Backbone interact. energy: 5.202 local terms energy: -225.699370 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -58.205 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: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -643.692236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.692236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.692236 (E_RNA) where: Base-Base interactions energy: -424.127 where: short stacking energy: -184.094 Base-Backbone interact. energy: -0.753 local terms energy: -218.812182 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -62.258 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: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -543.537791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.537791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.537791 (E_RNA) where: Base-Base interactions energy: -355.373 where: short stacking energy: -157.348 Base-Backbone interact. energy: -1.545 local terms energy: -186.619791 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -40.759 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: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -491.046567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.046567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.046567 (E_RNA) where: Base-Base interactions energy: -314.532 where: short stacking energy: -152.466 Base-Backbone interact. energy: -1.196 local terms energy: -175.318112 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -32.144 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: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -403.846102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.846102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.846102 (E_RNA) where: Base-Base interactions energy: -239.656 where: short stacking energy: -117.262 Base-Backbone interact. energy: -0.919 local terms energy: -163.270506 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -29.174 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: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -367.030677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.030677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.030677 (E_RNA) where: Base-Base interactions energy: -227.810 where: short stacking energy: -108.950 Base-Backbone interact. energy: 0.212 local terms energy: -139.433166 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -14.882 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: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -192.752535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.752535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.752535 (E_RNA) where: Base-Base interactions energy: -79.635 where: short stacking energy: -67.360 Base-Backbone interact. energy: 6.411 local terms energy: -119.528632 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: 10.949 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: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -783.111080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.111080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.111080 (E_RNA) where: Base-Base interactions energy: -534.259 where: short stacking energy: -238.797 Base-Backbone interact. energy: -0.837 local terms energy: -248.015222 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -52.707 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -69.422 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: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -764.234393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.234393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.234393 (E_RNA) where: Base-Base interactions energy: -514.754 where: short stacking energy: -224.749 Base-Backbone interact. energy: -0.418 local terms energy: -249.062156 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -70.145 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: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -705.601813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.601813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.601813 (E_RNA) where: Base-Base interactions energy: -476.840 where: short stacking energy: -215.903 Base-Backbone interact. energy: -1.435 local terms energy: -227.326878 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -69.349 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: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -689.731707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.731707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.731707 (E_RNA) where: Base-Base interactions energy: -476.446 where: short stacking energy: -205.167 Base-Backbone interact. energy: -0.406 local terms energy: -212.880144 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -611.160034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.160034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.160034 (E_RNA) where: Base-Base interactions energy: -407.498 where: short stacking energy: -183.878 Base-Backbone interact. energy: -0.729 local terms energy: -202.932794 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -47.633 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: 243 Temperature: 1.150000 Total energy: -524.436341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.436341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.436341 (E_RNA) where: Base-Base interactions energy: -337.239 where: short stacking energy: -141.908 Base-Backbone interact. energy: -0.204 local terms energy: -186.993223 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -29.727 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: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -482.058942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.058942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.058942 (E_RNA) where: Base-Base interactions energy: -300.288 where: short stacking energy: -141.591 Base-Backbone interact. energy: -0.397 local terms energy: -181.374399 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -27.113 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: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -376.596798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.596798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.596798 (E_RNA) where: Base-Base interactions energy: -224.665 where: short stacking energy: -111.547 Base-Backbone interact. energy: -1.411 local terms energy: -150.521433 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -10.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -337.572673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.572673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.572673 (E_RNA) where: Base-Base interactions energy: -197.922 where: short stacking energy: -91.970 Base-Backbone interact. energy: -1.936 local terms energy: -137.714373 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -15.545 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: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -196.441756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.441756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.441756 (E_RNA) where: Base-Base interactions energy: -85.039 where: short stacking energy: -65.597 Base-Backbone interact. energy: 2.671 local terms energy: -114.073796 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: 6.745 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: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -774.435243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.435243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.435243 (E_RNA) where: Base-Base interactions energy: -518.647 where: short stacking energy: -243.050 Base-Backbone interact. energy: 1.455 local terms energy: -257.243441 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -73.410 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: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -765.806069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.806069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.806069 (E_RNA) where: Base-Base interactions energy: -523.275 where: short stacking energy: -230.504 Base-Backbone interact. energy: 1.061 local terms energy: -243.592852 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -53.012 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -71.299 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: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -693.010260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.010260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.010260 (E_RNA) where: Base-Base interactions energy: -470.939 where: short stacking energy: -214.150 Base-Backbone interact. energy: 2.518 local terms energy: -224.588506 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -64.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -685.151901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.151901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.151901 (E_RNA) where: Base-Base interactions energy: -473.997 where: short stacking energy: -197.652 Base-Backbone interact. energy: 2.044 local terms energy: -213.198929 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -34.640 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: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -629.364773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.364773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.364773 (E_RNA) where: Base-Base interactions energy: -433.771 where: short stacking energy: -182.591 Base-Backbone interact. energy: 0.665 local terms energy: -196.259033 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -49.721 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: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -585.052373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.052373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.052373 (E_RNA) where: Base-Base interactions energy: -393.844 where: short stacking energy: -169.798 Base-Backbone interact. energy: -0.128 local terms energy: -191.079706 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -481.718391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.718391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.718391 (E_RNA) where: Base-Base interactions energy: -296.033 where: short stacking energy: -129.013 Base-Backbone interact. energy: -0.446 local terms energy: -185.238865 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -28.082 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: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -388.139017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.139017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.139017 (E_RNA) where: Base-Base interactions energy: -222.607 where: short stacking energy: -115.310 Base-Backbone interact. energy: -0.126 local terms energy: -165.406423 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -19.923 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: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -213.479934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.479934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.479934 (E_RNA) where: Base-Base interactions energy: -114.036 where: short stacking energy: -77.030 Base-Backbone interact. energy: 1.441 local terms energy: -100.884723 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: 10.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -206.925312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.925312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.925312 (E_RNA) where: Base-Base interactions energy: -63.242 where: short stacking energy: -43.646 Base-Backbone interact. energy: -0.942 local terms energy: -142.741400 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: 4.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -758.105282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.105282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.105282 (E_RNA) where: Base-Base interactions energy: -516.175 where: short stacking energy: -246.086 Base-Backbone interact. energy: 1.589 local terms energy: -243.520140 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -57.496 flat angles P-C4'-P energy: -30.475 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: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -752.403056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.403056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.403056 (E_RNA) where: Base-Base interactions energy: -511.821 where: short stacking energy: -227.965 Base-Backbone interact. energy: -1.778 local terms energy: -238.803533 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -65.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -687.116900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.116900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.116900 (E_RNA) where: Base-Base interactions energy: -456.534 where: short stacking energy: -215.953 Base-Backbone interact. energy: -0.549 local terms energy: -230.034009 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -62.462 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: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -668.804687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.804687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.804687 (E_RNA) where: Base-Base interactions energy: -461.858 where: short stacking energy: -191.519 Base-Backbone interact. energy: -3.004 local terms energy: -203.942764 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -45.077 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: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -643.940629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.940629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.940629 (E_RNA) where: Base-Base interactions energy: -436.972 where: short stacking energy: -183.111 Base-Backbone interact. energy: -0.755 local terms energy: -206.213139 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -55.675 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: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -572.128118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.128118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.128118 (E_RNA) where: Base-Base interactions energy: -381.373 where: short stacking energy: -185.942 Base-Backbone interact. energy: -0.480 local terms energy: -190.275599 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -22.965 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: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -497.245788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.245788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.245788 (E_RNA) where: Base-Base interactions energy: -323.361 where: short stacking energy: -166.938 Base-Backbone interact. energy: 0.861 local terms energy: -174.745457 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -43.084 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: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -394.696002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.696002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.696002 (E_RNA) where: Base-Base interactions energy: -223.220 where: short stacking energy: -106.122 Base-Backbone interact. energy: 0.069 local terms energy: -171.545073 where: bonds (distance) C4'-P energy: -48.536 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -25.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -220.712933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.712933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.712933 (E_RNA) where: Base-Base interactions energy: -85.720 where: short stacking energy: -84.346 Base-Backbone interact. energy: -0.407 local terms energy: -134.585871 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -13.322 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: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -179.612838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.612838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.612838 (E_RNA) where: Base-Base interactions energy: -69.115 where: short stacking energy: -64.300 Base-Backbone interact. energy: 1.229 local terms energy: -111.726834 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: 3.992 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: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -785.526927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.526927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.526927 (E_RNA) where: Base-Base interactions energy: -536.473 where: short stacking energy: -244.125 Base-Backbone interact. energy: 0.907 local terms energy: -249.961350 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -70.395 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: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -752.529020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.529020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.529020 (E_RNA) where: Base-Base interactions energy: -516.272 where: short stacking energy: -228.295 Base-Backbone interact. energy: -1.216 local terms energy: -235.041077 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -69.222 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: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -711.328828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.328828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.328828 (E_RNA) where: Base-Base interactions energy: -492.707 where: short stacking energy: -206.225 Base-Backbone interact. energy: -0.392 local terms energy: -218.229839 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -52.640 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: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -643.612601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.612601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.612601 (E_RNA) where: Base-Base interactions energy: -438.296 where: short stacking energy: -198.048 Base-Backbone interact. energy: 0.099 local terms energy: -205.415671 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -48.949 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: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -631.956513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.956513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.956513 (E_RNA) where: Base-Base interactions energy: -436.360 where: short stacking energy: -204.648 Base-Backbone interact. energy: -1.392 local terms energy: -194.204336 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -53.944 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: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -543.328686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.328686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.328686 (E_RNA) where: Base-Base interactions energy: -341.449 where: short stacking energy: -150.735 Base-Backbone interact. energy: -0.466 local terms energy: -201.414595 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -38.921 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: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -443.840190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.840190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.840190 (E_RNA) where: Base-Base interactions energy: -285.121 where: short stacking energy: -131.680 Base-Backbone interact. energy: 1.083 local terms energy: -159.802062 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -25.413 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: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -483.361602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.361602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.361602 (E_RNA) where: Base-Base interactions energy: -299.690 where: short stacking energy: -134.193 Base-Backbone interact. energy: 1.954 local terms energy: -185.625182 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -24.802 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: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -234.163772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.163772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.163772 (E_RNA) where: Base-Base interactions energy: -119.414 where: short stacking energy: -85.335 Base-Backbone interact. energy: 0.864 local terms energy: -115.613515 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: 7.465 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: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -203.108929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.108929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.108929 (E_RNA) where: Base-Base interactions energy: -65.087 where: short stacking energy: -56.648 Base-Backbone interact. energy: 0.238 local terms energy: -138.260350 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -1.033 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: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -768.523119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.523119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.523119 (E_RNA) where: Base-Base interactions energy: -506.051 where: short stacking energy: -239.205 Base-Backbone interact. energy: -1.490 local terms energy: -260.982201 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -55.207 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -76.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -754.141066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.141066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.141066 (E_RNA) where: Base-Base interactions energy: -510.988 where: short stacking energy: -224.603 Base-Backbone interact. energy: -1.750 local terms energy: -241.402938 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -66.602 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: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -731.711835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.711835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.711835 (E_RNA) where: Base-Base interactions energy: -506.110 where: short stacking energy: -200.872 Base-Backbone interact. energy: -1.166 local terms energy: -224.435699 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -53.613 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: 247 Temperature: 1.050000 Total energy: -683.782250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.782250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.782250 (E_RNA) where: Base-Base interactions energy: -485.557 where: short stacking energy: -209.423 Base-Backbone interact. energy: 3.288 local terms energy: -201.512762 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -56.784 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: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -614.091105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.091105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.091105 (E_RNA) where: Base-Base interactions energy: -412.550 where: short stacking energy: -171.067 Base-Backbone interact. energy: 0.248 local terms energy: -201.788716 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -44.769 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: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -569.590527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.590527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.590527 (E_RNA) where: Base-Base interactions energy: -367.909 where: short stacking energy: -173.620 Base-Backbone interact. energy: 0.387 local terms energy: -202.068878 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -43.521 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: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -440.734488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.734488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.734488 (E_RNA) where: Base-Base interactions energy: -257.779 where: short stacking energy: -130.093 Base-Backbone interact. energy: 1.022 local terms energy: -183.977823 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -32.045 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: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -447.427746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.427746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.427746 (E_RNA) where: Base-Base interactions energy: -271.697 where: short stacking energy: -126.738 Base-Backbone interact. energy: 0.574 local terms energy: -176.303983 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -30.833 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: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -227.190329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.190329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.190329 (E_RNA) where: Base-Base interactions energy: -83.424 where: short stacking energy: -72.959 Base-Backbone interact. energy: -0.712 local terms energy: -143.054203 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -0.179 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: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -211.374358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.374358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.374358 (E_RNA) where: Base-Base interactions energy: -95.780 where: short stacking energy: -81.241 Base-Backbone interact. energy: 3.291 local terms energy: -118.884630 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -8.277 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: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -782.635858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.635858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.635858 (E_RNA) where: Base-Base interactions energy: -529.446 where: short stacking energy: -236.301 Base-Backbone interact. energy: -0.129 local terms energy: -253.061404 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -75.523 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: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -756.825562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.825562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.825562 (E_RNA) where: Base-Base interactions energy: -522.512 where: short stacking energy: -236.019 Base-Backbone interact. energy: -0.280 local terms energy: -234.033900 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -37.049 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: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -737.136945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.136945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.136945 (E_RNA) where: Base-Base interactions energy: -509.500 where: short stacking energy: -189.930 Base-Backbone interact. energy: -3.246 local terms energy: -224.391098 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -662.969415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.969415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.969415 (E_RNA) where: Base-Base interactions energy: -431.476 where: short stacking energy: -206.335 Base-Backbone interact. energy: -0.787 local terms energy: -230.706251 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -56.624 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -62.118 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: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -609.568217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.568217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.568217 (E_RNA) where: Base-Base interactions energy: -395.761 where: short stacking energy: -192.331 Base-Backbone interact. energy: -1.107 local terms energy: -212.700386 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -54.434 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: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -582.594508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.594508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.594508 (E_RNA) where: Base-Base interactions energy: -385.531 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.931 local terms energy: -196.132989 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -43.193 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: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -450.838104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.838104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.838104 (E_RNA) where: Base-Base interactions energy: -256.629 where: short stacking energy: -145.259 Base-Backbone interact. energy: -1.278 local terms energy: -192.930531 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -42.974 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: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -428.227486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.227486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.227486 (E_RNA) where: Base-Base interactions energy: -278.606 where: short stacking energy: -124.652 Base-Backbone interact. energy: -0.906 local terms energy: -148.716049 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -26.175 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: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -224.142006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.142006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.142006 (E_RNA) where: Base-Base interactions energy: -91.070 where: short stacking energy: -77.000 Base-Backbone interact. energy: -1.106 local terms energy: -131.965877 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -15.915 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: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -206.969243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.969243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.969243 (E_RNA) where: Base-Base interactions energy: -69.850 where: short stacking energy: -45.842 Base-Backbone interact. energy: -0.856 local terms energy: -136.263406 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: 3.227 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: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -794.538024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.538024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.538024 (E_RNA) where: Base-Base interactions energy: -540.284 where: short stacking energy: -245.271 Base-Backbone interact. energy: -0.532 local terms energy: -253.722216 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -74.125 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: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -759.747452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.747452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.747452 (E_RNA) where: Base-Base interactions energy: -529.805 where: short stacking energy: -228.112 Base-Backbone interact. energy: -1.045 local terms energy: -228.897170 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -64.608 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: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -713.820053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.820053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.820053 (E_RNA) where: Base-Base interactions energy: -491.522 where: short stacking energy: -214.696 Base-Backbone interact. energy: -0.663 local terms energy: -221.635426 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -53.177 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: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -683.021136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.021136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.021136 (E_RNA) where: Base-Base interactions energy: -451.715 where: short stacking energy: -195.756 Base-Backbone interact. energy: -1.629 local terms energy: -229.677633 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -51.045 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -60.785 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: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -611.891365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.891365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.891365 (E_RNA) where: Base-Base interactions energy: -405.421 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.334 local terms energy: -206.136132 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -38.790 tors. eta vs tors. theta energy: -45.493 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: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -602.707673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.707673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.707673 (E_RNA) where: Base-Base interactions energy: -420.666 where: short stacking energy: -179.492 Base-Backbone interact. energy: -2.477 local terms energy: -179.564023 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -39.136 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: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -468.875373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.875373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.875373 (E_RNA) where: Base-Base interactions energy: -292.804 where: short stacking energy: -156.136 Base-Backbone interact. energy: -1.955 local terms energy: -174.116482 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -415.693281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.693281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.693281 (E_RNA) where: Base-Base interactions energy: -267.767 where: short stacking energy: -103.786 Base-Backbone interact. energy: -0.928 local terms energy: -146.998609 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -17.538 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: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -200.807628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.807628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.807628 (E_RNA) where: Base-Base interactions energy: -59.559 where: short stacking energy: -52.021 Base-Backbone interact. energy: -1.083 local terms energy: -140.165735 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -0.820 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: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -199.394107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.394107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.394107 (E_RNA) where: Base-Base interactions energy: -74.078 where: short stacking energy: -71.647 Base-Backbone interact. energy: -0.543 local terms energy: -124.772929 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -14.210 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: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -789.583663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.583663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.583663 (E_RNA) where: Base-Base interactions energy: -541.527 where: short stacking energy: -249.351 Base-Backbone interact. energy: -1.843 local terms energy: -246.213779 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -55.180 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -71.409 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: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -758.459645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.459645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.459645 (E_RNA) where: Base-Base interactions energy: -528.340 where: short stacking energy: -221.209 Base-Backbone interact. energy: -0.447 local terms energy: -229.673356 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -67.754 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: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -704.984998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.984998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.984998 (E_RNA) where: Base-Base interactions energy: -479.220 where: short stacking energy: -206.138 Base-Backbone interact. energy: -2.196 local terms energy: -223.569112 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -55.160 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: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -690.955017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.955017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.955017 (E_RNA) where: Base-Base interactions energy: -475.815 where: short stacking energy: -203.285 Base-Backbone interact. energy: -1.652 local terms energy: -213.487766 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -58.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -598.255894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.255894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.255894 (E_RNA) where: Base-Base interactions energy: -384.551 where: short stacking energy: -171.653 Base-Backbone interact. energy: -0.090 local terms energy: -213.614919 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -57.602 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: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -550.579018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.579018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.579018 (E_RNA) where: Base-Base interactions energy: -367.450 where: short stacking energy: -131.771 Base-Backbone interact. energy: -1.059 local terms energy: -182.069897 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -33.819 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: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -455.410634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.410634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.410634 (E_RNA) where: Base-Base interactions energy: -282.990 where: short stacking energy: -124.689 Base-Backbone interact. energy: 2.678 local terms energy: -175.097924 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -27.655 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: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -431.662167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.662167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.662167 (E_RNA) where: Base-Base interactions energy: -252.447 where: short stacking energy: -110.773 Base-Backbone interact. energy: -1.375 local terms energy: -177.839815 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -17.808 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: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -215.102694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.102694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.102694 (E_RNA) where: Base-Base interactions energy: -98.088 where: short stacking energy: -94.372 Base-Backbone interact. energy: -0.885 local terms energy: -116.130036 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: 2.942 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: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -205.708475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.708475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.708475 (E_RNA) where: Base-Base interactions energy: -72.458 where: short stacking energy: -53.857 Base-Backbone interact. energy: 0.685 local terms energy: -133.935487 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: 3.277 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: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -795.163381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.163381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.163381 (E_RNA) where: Base-Base interactions energy: -544.540 where: short stacking energy: -242.917 Base-Backbone interact. energy: -0.179 local terms energy: -250.444136 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -69.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -746.713194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.713194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.713194 (E_RNA) where: Base-Base interactions energy: -517.131 where: short stacking energy: -224.546 Base-Backbone interact. energy: -2.565 local terms energy: -227.017096 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -61.662 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: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -764.452100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.452100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.452100 (E_RNA) where: Base-Base interactions energy: -527.675 where: short stacking energy: -247.045 Base-Backbone interact. energy: 0.064 local terms energy: -236.840484 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -72.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -676.628372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.628372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.628372 (E_RNA) where: Base-Base interactions energy: -470.035 where: short stacking energy: -209.869 Base-Backbone interact. energy: -0.786 local terms energy: -205.807163 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -20.346 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: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -642.758475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.758475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.758475 (E_RNA) where: Base-Base interactions energy: -420.516 where: short stacking energy: -185.911 Base-Backbone interact. energy: -0.616 local terms energy: -221.626326 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -54.296 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: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -569.622401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.622401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.622401 (E_RNA) where: Base-Base interactions energy: -376.866 where: short stacking energy: -167.303 Base-Backbone interact. energy: -0.366 local terms energy: -192.389900 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -44.886 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: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -481.295638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.295638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.295638 (E_RNA) where: Base-Base interactions energy: -319.877 where: short stacking energy: -132.300 Base-Backbone interact. energy: -0.965 local terms energy: -160.454388 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -23.631 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: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -403.941188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.941188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.941188 (E_RNA) where: Base-Base interactions energy: -235.510 where: short stacking energy: -101.784 Base-Backbone interact. energy: 0.316 local terms energy: -168.747277 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -26.620 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: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -233.674501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.674501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.674501 (E_RNA) where: Base-Base interactions energy: -83.312 where: short stacking energy: -70.666 Base-Backbone interact. energy: -0.076 local terms energy: -150.285837 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -15.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -207.349974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.349974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.349974 (E_RNA) where: Base-Base interactions energy: -81.175 where: short stacking energy: -66.733 Base-Backbone interact. energy: 3.510 local terms energy: -129.684976 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: 5.304 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: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -776.247807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.247807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.247807 (E_RNA) where: Base-Base interactions energy: -516.726 where: short stacking energy: -237.526 Base-Backbone interact. energy: -1.186 local terms energy: -258.336152 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -72.532 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: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -728.862541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.862541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.862541 (E_RNA) where: Base-Base interactions energy: -493.092 where: short stacking energy: -196.083 Base-Backbone interact. energy: -3.105 local terms energy: -232.664904 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -54.117 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -57.711 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: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -732.679868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.679868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.679868 (E_RNA) where: Base-Base interactions energy: -496.027 where: short stacking energy: -228.925 Base-Backbone interact. energy: -0.280 local terms energy: -236.372672 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -52.586 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -70.498 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: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -664.779316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.779316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.779316 (E_RNA) where: Base-Base interactions energy: -450.794 where: short stacking energy: -204.805 Base-Backbone interact. energy: -0.690 local terms energy: -213.295237 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -57.884 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: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -611.276419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.276419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.276419 (E_RNA) where: Base-Base interactions energy: -390.972 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.167 local terms energy: -220.137895 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -40.423 tors. eta vs tors. theta energy: -53.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -560.079287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.079287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.079287 (E_RNA) where: Base-Base interactions energy: -358.118 where: short stacking energy: -156.003 Base-Backbone interact. energy: -1.020 local terms energy: -200.940960 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -45.783 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: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -462.396707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.396707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.396707 (E_RNA) where: Base-Base interactions energy: -286.283 where: short stacking energy: -145.653 Base-Backbone interact. energy: 1.309 local terms energy: -177.423043 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -37.176 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: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -456.641275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.641275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.641275 (E_RNA) where: Base-Base interactions energy: -289.570 where: short stacking energy: -137.389 Base-Backbone interact. energy: 1.794 local terms energy: -168.865196 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -23.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -228.516601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.516601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.516601 (E_RNA) where: Base-Base interactions energy: -86.433 where: short stacking energy: -74.621 Base-Backbone interact. energy: -0.936 local terms energy: -141.147809 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -10.251 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: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -208.256233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.256233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.256233 (E_RNA) where: Base-Base interactions energy: -78.652 where: short stacking energy: -66.718 Base-Backbone interact. energy: -1.941 local terms energy: -127.663567 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: 1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -778.750856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.750856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.750856 (E_RNA) where: Base-Base interactions energy: -526.210 where: short stacking energy: -241.256 Base-Backbone interact. energy: -1.457 local terms energy: -251.083748 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -71.109 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: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -763.939406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.939406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.939406 (E_RNA) where: Base-Base interactions energy: -514.077 where: short stacking energy: -236.073 Base-Backbone interact. energy: -0.172 local terms energy: -249.690371 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -38.563 tors. eta vs tors. theta energy: -68.571 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: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -724.058439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.058439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.058439 (E_RNA) where: Base-Base interactions energy: -520.239 where: short stacking energy: -214.229 Base-Backbone interact. energy: 3.534 local terms energy: -207.353199 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -26.260 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: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -660.962933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.962933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.962933 (E_RNA) where: Base-Base interactions energy: -441.467 where: short stacking energy: -188.184 Base-Backbone interact. energy: -0.520 local terms energy: -218.975985 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -56.401 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: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -676.528981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.528981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.528981 (E_RNA) where: Base-Base interactions energy: -458.785 where: short stacking energy: -198.806 Base-Backbone interact. energy: 0.447 local terms energy: -218.191101 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -50.095 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: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -579.013536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.013536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.013536 (E_RNA) where: Base-Base interactions energy: -373.133 where: short stacking energy: -170.198 Base-Backbone interact. energy: 1.839 local terms energy: -207.718786 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -51.877 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -481.433859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.433859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.433859 (E_RNA) where: Base-Base interactions energy: -301.951 where: short stacking energy: -137.431 Base-Backbone interact. energy: -1.644 local terms energy: -177.838828 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -28.530 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: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -421.298943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.298943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.298943 (E_RNA) where: Base-Base interactions energy: -265.369 where: short stacking energy: -108.520 Base-Backbone interact. energy: -0.580 local terms energy: -155.350517 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -24.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -257.340209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.340209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.340209 (E_RNA) where: Base-Base interactions energy: -115.871 where: short stacking energy: -79.324 Base-Backbone interact. energy: 1.839 local terms energy: -143.308271 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -8.702 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: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -217.261421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.261421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.261421 (E_RNA) where: Base-Base interactions energy: -91.240 where: short stacking energy: -67.059 Base-Backbone interact. energy: -1.176 local terms energy: -124.845409 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: 3.591 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: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -782.480582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.480582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.480582 (E_RNA) where: Base-Base interactions energy: -526.470 where: short stacking energy: -230.647 Base-Backbone interact. energy: -1.248 local terms energy: -254.763025 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -52.578 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -71.654 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: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -758.001187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.001187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.001187 (E_RNA) where: Base-Base interactions energy: -511.432 where: short stacking energy: -236.246 Base-Backbone interact. energy: -0.053 local terms energy: -246.516223 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -52.732 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -73.608 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: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -703.411024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.411024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.411024 (E_RNA) where: Base-Base interactions energy: -492.171 where: short stacking energy: -208.487 Base-Backbone interact. energy: -1.891 local terms energy: -209.349065 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -689.747452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.747452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.747452 (E_RNA) where: Base-Base interactions energy: -459.575 where: short stacking energy: -203.074 Base-Backbone interact. energy: -0.233 local terms energy: -229.939748 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -27.490 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: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -654.403755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.403755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.403755 (E_RNA) where: Base-Base interactions energy: -438.502 where: short stacking energy: -193.266 Base-Backbone interact. energy: -0.957 local terms energy: -214.944070 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -55.134 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: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -578.676733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.676733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.676733 (E_RNA) where: Base-Base interactions energy: -365.313 where: short stacking energy: -156.756 Base-Backbone interact. energy: -0.213 local terms energy: -213.150831 where: bonds (distance) C4'-P energy: -50.823 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -44.274 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: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -440.871091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.871091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.871091 (E_RNA) where: Base-Base interactions energy: -273.338 where: short stacking energy: -126.876 Base-Backbone interact. energy: -1.820 local terms energy: -165.712608 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -22.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -417.031593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.031593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.031593 (E_RNA) where: Base-Base interactions energy: -248.321 where: short stacking energy: -119.467 Base-Backbone interact. energy: -0.185 local terms energy: -168.525787 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -31.409 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: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -274.296947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.296947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.296947 (E_RNA) where: Base-Base interactions energy: -155.700 where: short stacking energy: -82.607 Base-Backbone interact. energy: -0.903 local terms energy: -117.694667 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -6.314 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: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -199.552766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.552766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.552766 (E_RNA) where: Base-Base interactions energy: -68.989 where: short stacking energy: -59.281 Base-Backbone interact. energy: -0.557 local terms energy: -130.007014 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -1.594 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: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -791.938404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.938404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.938404 (E_RNA) where: Base-Base interactions energy: -544.308 where: short stacking energy: -249.140 Base-Backbone interact. energy: -1.387 local terms energy: -246.243730 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -69.847 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: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -768.860194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.860194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.860194 (E_RNA) where: Base-Base interactions energy: -509.849 where: short stacking energy: -229.909 Base-Backbone interact. energy: -0.429 local terms energy: -258.582196 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -52.789 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -75.219 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: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -718.087753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.087753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.087753 (E_RNA) where: Base-Base interactions energy: -513.587 where: short stacking energy: -200.557 Base-Backbone interact. energy: -1.818 local terms energy: -202.683020 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -675.519580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.519580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.519580 (E_RNA) where: Base-Base interactions energy: -458.079 where: short stacking energy: -201.757 Base-Backbone interact. energy: -0.212 local terms energy: -217.228764 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -37.982 tors. eta vs tors. theta energy: -63.531 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: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -636.369709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.369709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.369709 (E_RNA) where: Base-Base interactions energy: -415.398 where: short stacking energy: -184.280 Base-Backbone interact. energy: -0.983 local terms energy: -219.988487 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -58.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -588.889323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.889323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.889323 (E_RNA) where: Base-Base interactions energy: -399.645 where: short stacking energy: -177.717 Base-Backbone interact. energy: -0.208 local terms energy: -189.036378 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -46.938 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: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -430.430590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.430590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.430590 (E_RNA) where: Base-Base interactions energy: -249.931 where: short stacking energy: -125.111 Base-Backbone interact. energy: -0.670 local terms energy: -179.829214 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -33.045 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: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -415.570610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.570610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.570610 (E_RNA) where: Base-Base interactions energy: -244.211 where: short stacking energy: -121.507 Base-Backbone interact. energy: 0.676 local terms energy: -172.035862 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -22.120 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: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -338.934042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.934042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.934042 (E_RNA) where: Base-Base interactions energy: -200.140 where: short stacking energy: -109.230 Base-Backbone interact. energy: -2.244 local terms energy: -136.550673 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -12.556 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: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -198.968128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.968128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.968128 (E_RNA) where: Base-Base interactions energy: -66.051 where: short stacking energy: -49.236 Base-Backbone interact. energy: 0.557 local terms energy: -133.473892 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -3.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -781.702281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.702281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.702281 (E_RNA) where: Base-Base interactions energy: -531.320 where: short stacking energy: -231.774 Base-Backbone interact. energy: -1.752 local terms energy: -248.631029 where: bonds (distance) C4'-P energy: -48.408 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -54.860 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -67.257 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: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -764.788127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.788127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.788127 (E_RNA) where: Base-Base interactions energy: -516.795 where: short stacking energy: -228.387 Base-Backbone interact. energy: -0.879 local terms energy: -247.113485 where: bonds (distance) C4'-P energy: -48.718 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -69.746 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: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -710.562153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.562153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.562153 (E_RNA) where: Base-Base interactions energy: -487.913 where: short stacking energy: -183.765 Base-Backbone interact. energy: -0.852 local terms energy: -221.797091 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -53.495 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -638.542026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.542026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.542026 (E_RNA) where: Base-Base interactions energy: -426.467 where: short stacking energy: -189.299 Base-Backbone interact. energy: -0.819 local terms energy: -211.255434 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -54.620 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: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -640.231638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.231638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.231638 (E_RNA) where: Base-Base interactions energy: -429.492 where: short stacking energy: -186.671 Base-Backbone interact. energy: -0.274 local terms energy: -210.465281 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -37.585 tors. eta vs tors. theta energy: -53.549 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: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -627.597027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.597027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.597027 (E_RNA) where: Base-Base interactions energy: -424.531 where: short stacking energy: -185.367 Base-Backbone interact. energy: -0.930 local terms energy: -202.136160 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -48.723 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: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -411.005531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.005531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.005531 (E_RNA) where: Base-Base interactions energy: -267.095 where: short stacking energy: -133.466 Base-Backbone interact. energy: -0.079 local terms energy: -143.831719 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -32.952 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: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -440.966731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.966731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.966731 (E_RNA) where: Base-Base interactions energy: -273.009 where: short stacking energy: -131.582 Base-Backbone interact. energy: -2.051 local terms energy: -165.906207 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -29.664 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: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -309.838783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.838783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.838783 (E_RNA) where: Base-Base interactions energy: -170.258 where: short stacking energy: -98.283 Base-Backbone interact. energy: -0.243 local terms energy: -139.338118 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -17.562 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: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -245.267048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.267048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.267048 (E_RNA) where: Base-Base interactions energy: -113.061 where: short stacking energy: -89.058 Base-Backbone interact. energy: -0.468 local terms energy: -131.737993 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -6.609 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: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -792.533411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.533411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.533411 (E_RNA) where: Base-Base interactions energy: -535.797 where: short stacking energy: -243.608 Base-Backbone interact. energy: -1.590 local terms energy: -255.145989 where: bonds (distance) C4'-P energy: -52.800 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -73.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -765.240219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.240219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.240219 (E_RNA) where: Base-Base interactions energy: -515.268 where: short stacking energy: -238.674 Base-Backbone interact. energy: 1.393 local terms energy: -251.365365 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -75.125 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: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -737.822581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.822581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.822581 (E_RNA) where: Base-Base interactions energy: -507.379 where: short stacking energy: -203.886 Base-Backbone interact. energy: -1.047 local terms energy: -229.396587 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -55.222 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: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -652.074163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.074163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.074163 (E_RNA) where: Base-Base interactions energy: -450.323 where: short stacking energy: -201.197 Base-Backbone interact. energy: 0.907 local terms energy: -202.657556 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -59.285 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: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -615.311268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.311268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.311268 (E_RNA) where: Base-Base interactions energy: -421.330 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.760 local terms energy: -193.220889 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -40.008 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: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -618.410599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.410599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.410599 (E_RNA) where: Base-Base interactions energy: -417.353 where: short stacking energy: -169.591 Base-Backbone interact. energy: -2.218 local terms energy: -198.840291 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -432.529728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.529728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.529728 (E_RNA) where: Base-Base interactions energy: -248.449 where: short stacking energy: -131.130 Base-Backbone interact. energy: -1.511 local terms energy: -182.569196 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -430.114320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.114320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.114320 (E_RNA) where: Base-Base interactions energy: -262.237 where: short stacking energy: -122.608 Base-Backbone interact. energy: -0.557 local terms energy: -167.319607 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -21.777 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: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -328.180161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.180161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.180161 (E_RNA) where: Base-Base interactions energy: -184.290 where: short stacking energy: -99.204 Base-Backbone interact. energy: -3.070 local terms energy: -140.819698 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -17.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -201.610811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.610811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.610811 (E_RNA) where: Base-Base interactions energy: -82.279 where: short stacking energy: -53.847 Base-Backbone interact. energy: 6.483 local terms energy: -125.814821 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: 5.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -785.089650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.089650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.089650 (E_RNA) where: Base-Base interactions energy: -527.942 where: short stacking energy: -228.642 Base-Backbone interact. energy: -1.167 local terms energy: -255.980603 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -72.744 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: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -788.971364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.971364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.971364 (E_RNA) where: Base-Base interactions energy: -533.851 where: short stacking energy: -243.053 Base-Backbone interact. energy: -0.714 local terms energy: -254.407337 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -75.252 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: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -702.767220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.767220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.767220 (E_RNA) where: Base-Base interactions energy: -471.432 where: short stacking energy: -215.258 Base-Backbone interact. energy: -1.353 local terms energy: -229.981863 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -69.598 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: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -711.456660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.456660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.456660 (E_RNA) where: Base-Base interactions energy: -506.440 where: short stacking energy: -209.291 Base-Backbone interact. energy: -1.009 local terms energy: -204.007694 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -55.380 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: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -603.745507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.745507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.745507 (E_RNA) where: Base-Base interactions energy: -408.557 where: short stacking energy: -163.746 Base-Backbone interact. energy: -1.596 local terms energy: -193.592255 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -580.013239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.013239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.013239 (E_RNA) where: Base-Base interactions energy: -380.566 where: short stacking energy: -158.659 Base-Backbone interact. energy: -1.366 local terms energy: -198.081470 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -46.792 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: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -420.170639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.170639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.170639 (E_RNA) where: Base-Base interactions energy: -255.798 where: short stacking energy: -124.177 Base-Backbone interact. energy: -0.967 local terms energy: -163.405827 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -413.371906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.371906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.371906 (E_RNA) where: Base-Base interactions energy: -240.420 where: short stacking energy: -110.296 Base-Backbone interact. energy: -1.028 local terms energy: -171.924181 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -17.684 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: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -273.677614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.677614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.677614 (E_RNA) where: Base-Base interactions energy: -142.759 where: short stacking energy: -79.674 Base-Backbone interact. energy: -0.413 local terms energy: -130.506053 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: 2.821 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: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -214.459694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.459694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.459694 (E_RNA) where: Base-Base interactions energy: -78.294 where: short stacking energy: -71.001 Base-Backbone interact. energy: -0.920 local terms energy: -135.246356 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -20.128 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: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -794.698546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.698546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.698546 (E_RNA) where: Base-Base interactions energy: -548.781 where: short stacking energy: -247.798 Base-Backbone interact. energy: 0.698 local terms energy: -246.615493 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -69.298 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: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -753.187442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.187442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.187442 (E_RNA) where: Base-Base interactions energy: -505.738 where: short stacking energy: -228.890 Base-Backbone interact. energy: -0.052 local terms energy: -247.397126 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -55.368 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -66.569 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: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -686.078902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.078902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.078902 (E_RNA) where: Base-Base interactions energy: -452.635 where: short stacking energy: -216.001 Base-Backbone interact. energy: -1.971 local terms energy: -231.473406 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -63.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -705.735921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.735921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.735921 (E_RNA) where: Base-Base interactions energy: -490.126 where: short stacking energy: -206.656 Base-Backbone interact. energy: -0.570 local terms energy: -215.039798 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -53.727 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: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -614.317998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.317998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.317998 (E_RNA) where: Base-Base interactions energy: -411.467 where: short stacking energy: -185.533 Base-Backbone interact. energy: -0.501 local terms energy: -202.349961 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -37.029 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: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -585.759995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.759995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.759995 (E_RNA) where: Base-Base interactions energy: -378.533 where: short stacking energy: -182.280 Base-Backbone interact. energy: -0.087 local terms energy: -207.139885 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -472.563879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.563879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.563879 (E_RNA) where: Base-Base interactions energy: -294.694 where: short stacking energy: -156.941 Base-Backbone interact. energy: -1.083 local terms energy: -176.787261 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -39.277 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: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -405.932424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.932424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.932424 (E_RNA) where: Base-Base interactions energy: -248.341 where: short stacking energy: -124.247 Base-Backbone interact. energy: 1.090 local terms energy: -158.681303 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -23.406 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: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -321.052973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.052973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.052973 (E_RNA) where: Base-Base interactions energy: -172.125 where: short stacking energy: -90.436 Base-Backbone interact. energy: -0.432 local terms energy: -148.495974 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -13.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -202.732032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.732032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.732032 (E_RNA) where: Base-Base interactions energy: -86.959 where: short stacking energy: -77.946 Base-Backbone interact. energy: -0.118 local terms energy: -115.655022 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -2.853 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: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -783.982377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.982377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.982377 (E_RNA) where: Base-Base interactions energy: -538.802 where: short stacking energy: -247.921 Base-Backbone interact. energy: -0.260 local terms energy: -244.919966 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -32.773 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: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -761.767047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.767047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.767047 (E_RNA) where: Base-Base interactions energy: -506.337 where: short stacking energy: -226.723 Base-Backbone interact. energy: 0.576 local terms energy: -256.006289 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -69.499 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: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -735.138365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.138365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.138365 (E_RNA) where: Base-Base interactions energy: -518.117 where: short stacking energy: -203.949 Base-Backbone interact. energy: -2.184 local terms energy: -214.837444 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -54.672 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: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -657.284187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.284187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.284187 (E_RNA) where: Base-Base interactions energy: -430.680 where: short stacking energy: -211.214 Base-Backbone interact. energy: -0.458 local terms energy: -226.146212 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -58.960 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: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -600.266384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.266384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.266384 (E_RNA) where: Base-Base interactions energy: -402.078 where: short stacking energy: -172.670 Base-Backbone interact. energy: -1.372 local terms energy: -196.816313 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -41.188 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: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -615.212231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.212231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.212231 (E_RNA) where: Base-Base interactions energy: -397.673 where: short stacking energy: -196.498 Base-Backbone interact. energy: -0.488 local terms energy: -217.051738 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -61.128 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: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -489.236839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.236839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.236839 (E_RNA) where: Base-Base interactions energy: -303.828 where: short stacking energy: -160.972 Base-Backbone interact. energy: -1.149 local terms energy: -184.259932 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -48.298 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: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -412.413288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.413288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.413288 (E_RNA) where: Base-Base interactions energy: -243.555 where: short stacking energy: -107.607 Base-Backbone interact. energy: 1.201 local terms energy: -170.059260 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -42.703 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -18.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -206.262601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.262601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.262601 (E_RNA) where: Base-Base interactions energy: -72.883 where: short stacking energy: -75.131 Base-Backbone interact. energy: 0.204 local terms energy: -133.583081 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -5.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -325.564315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.564315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.564315 (E_RNA) where: Base-Base interactions energy: -173.330 where: short stacking energy: -101.314 Base-Backbone interact. energy: -0.033 local terms energy: -152.201619 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -12.991 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: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -767.736586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.736586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.736586 (E_RNA) where: Base-Base interactions energy: -511.900 where: short stacking energy: -229.517 Base-Backbone interact. energy: -0.805 local terms energy: -255.032040 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -38.113 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: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -756.036448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.036448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.036448 (E_RNA) where: Base-Base interactions energy: -525.242 where: short stacking energy: -225.292 Base-Backbone interact. energy: 1.255 local terms energy: -232.049286 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -62.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -723.263856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.263856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.263856 (E_RNA) where: Base-Base interactions energy: -500.829 where: short stacking energy: -210.814 Base-Backbone interact. energy: 0.492 local terms energy: -222.926382 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -652.320565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.320565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.320565 (E_RNA) where: Base-Base interactions energy: -436.864 where: short stacking energy: -198.310 Base-Backbone interact. energy: -1.634 local terms energy: -213.822383 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -53.046 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: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -635.132896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.132896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.132896 (E_RNA) where: Base-Base interactions energy: -418.865 where: short stacking energy: -179.141 Base-Backbone interact. energy: -2.326 local terms energy: -213.942373 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -42.965 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: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -612.797637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.797637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.797637 (E_RNA) where: Base-Base interactions energy: -402.190 where: short stacking energy: -180.738 Base-Backbone interact. energy: -0.901 local terms energy: -209.706814 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -53.216 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: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -466.194837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.194837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.194837 (E_RNA) where: Base-Base interactions energy: -295.356 where: short stacking energy: -153.244 Base-Backbone interact. energy: 0.574 local terms energy: -171.412913 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -37.278 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: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -397.439558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.439558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.439558 (E_RNA) where: Base-Base interactions energy: -241.126 where: short stacking energy: -99.619 Base-Backbone interact. energy: -1.703 local terms energy: -154.610645 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -14.287 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: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -216.518947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.518947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.518947 (E_RNA) where: Base-Base interactions energy: -84.646 where: short stacking energy: -71.402 Base-Backbone interact. energy: 0.810 local terms energy: -132.683167 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -8.901 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: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -243.121886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.121886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.121886 (E_RNA) where: Base-Base interactions energy: -105.930 where: short stacking energy: -61.035 Base-Backbone interact. energy: 2.260 local terms energy: -139.451834 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -2.355 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: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -784.713265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.713265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.713265 (E_RNA) where: Base-Base interactions energy: -525.883 where: short stacking energy: -237.805 Base-Backbone interact. energy: -1.451 local terms energy: -257.379625 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -50.259 flat angles P-C4'-P energy: -39.019 tors. eta vs tors. theta energy: -73.242 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: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -780.696586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.696586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.696586 (E_RNA) where: Base-Base interactions energy: -540.142 where: short stacking energy: -240.372 Base-Backbone interact. energy: -0.472 local terms energy: -240.081932 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -70.012 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: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -719.470865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.470865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.470865 (E_RNA) where: Base-Base interactions energy: -496.112 where: short stacking energy: -216.358 Base-Backbone interact. energy: -1.854 local terms energy: -221.504854 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -56.980 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: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -668.023923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.023923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.023923 (E_RNA) where: Base-Base interactions energy: -465.603 where: short stacking energy: -214.898 Base-Backbone interact. energy: 1.214 local terms energy: -203.635444 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -46.959 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -61.547 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: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -630.555454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.555454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.555454 (E_RNA) where: Base-Base interactions energy: -409.395 where: short stacking energy: -185.543 Base-Backbone interact. energy: 0.983 local terms energy: -222.143424 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -58.886 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: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -615.409919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.409919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.409919 (E_RNA) where: Base-Base interactions energy: -411.519 where: short stacking energy: -191.378 Base-Backbone interact. energy: -1.465 local terms energy: -202.426238 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -48.871 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: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -448.882118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.882118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.882118 (E_RNA) where: Base-Base interactions energy: -260.899 where: short stacking energy: -128.660 Base-Backbone interact. energy: -0.478 local terms energy: -187.505263 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -441.716642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.716642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.716642 (E_RNA) where: Base-Base interactions energy: -269.248 where: short stacking energy: -125.864 Base-Backbone interact. energy: -2.148 local terms energy: -170.320919 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -22.250 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: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -279.198920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.198920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.198920 (E_RNA) where: Base-Base interactions energy: -121.807 where: short stacking energy: -61.137 Base-Backbone interact. energy: 1.978 local terms energy: -159.370484 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -48.117 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: 6.108 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: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -202.225237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.225237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.225237 (E_RNA) where: Base-Base interactions energy: -82.657 where: short stacking energy: -73.089 Base-Backbone interact. energy: 1.724 local terms energy: -121.292054 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -2.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -779.153140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.153140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.153140 (E_RNA) where: Base-Base interactions energy: -522.197 where: short stacking energy: -239.652 Base-Backbone interact. energy: -0.394 local terms energy: -256.562586 where: bonds (distance) C4'-P energy: -50.253 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -73.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -764.314365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.314365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.314365 (E_RNA) where: Base-Base interactions energy: -526.557 where: short stacking energy: -246.357 Base-Backbone interact. energy: 0.047 local terms energy: -237.804777 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -51.419 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -76.355 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: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -685.014950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.014950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.014950 (E_RNA) where: Base-Base interactions energy: -470.839 where: short stacking energy: -187.248 Base-Backbone interact. energy: -0.838 local terms energy: -213.338762 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -49.995 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: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -673.146882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.146882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.146882 (E_RNA) where: Base-Base interactions energy: -456.165 where: short stacking energy: -217.555 Base-Backbone interact. energy: -0.772 local terms energy: -216.209728 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -65.378 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: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -655.209839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.209839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.209839 (E_RNA) where: Base-Base interactions energy: -433.746 where: short stacking energy: -193.449 Base-Backbone interact. energy: -0.194 local terms energy: -221.269389 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -55.183 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: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -619.243951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.243951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.243951 (E_RNA) where: Base-Base interactions energy: -404.735 where: short stacking energy: -172.272 Base-Backbone interact. energy: -0.604 local terms energy: -213.905024 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -48.597 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: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -435.527589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.527589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.527589 (E_RNA) where: Base-Base interactions energy: -258.261 where: short stacking energy: -134.276 Base-Backbone interact. energy: -0.706 local terms energy: -176.560575 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -30.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -427.758661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.758661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.758661 (E_RNA) where: Base-Base interactions energy: -262.039 where: short stacking energy: -124.528 Base-Backbone interact. energy: -0.881 local terms energy: -164.838927 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -27.521 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: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -223.573388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.573388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.573388 (E_RNA) where: Base-Base interactions energy: -85.863 where: short stacking energy: -82.834 Base-Backbone interact. energy: 1.470 local terms energy: -139.180150 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -18.046 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: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -218.952861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.952861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.952861 (E_RNA) where: Base-Base interactions energy: -95.839 where: short stacking energy: -61.532 Base-Backbone interact. energy: 2.239 local terms energy: -125.352206 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: 1.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -785.037349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.037349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.037349 (E_RNA) where: Base-Base interactions energy: -540.639 where: short stacking energy: -249.986 Base-Backbone interact. energy: 0.354 local terms energy: -244.751977 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -74.132 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: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -766.659118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.659118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.659118 (E_RNA) where: Base-Base interactions energy: -543.317 where: short stacking energy: -233.035 Base-Backbone interact. energy: 0.163 local terms energy: -223.504547 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -55.789 flat angles P-C4'-P energy: -34.165 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: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -690.650353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.650353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.650353 (E_RNA) where: Base-Base interactions energy: -459.306 where: short stacking energy: -209.046 Base-Backbone interact. energy: -2.790 local terms energy: -228.554502 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -69.917 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: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -673.418979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.418979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.418979 (E_RNA) where: Base-Base interactions energy: -463.475 where: short stacking energy: -190.200 Base-Backbone interact. energy: -0.753 local terms energy: -209.190208 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -53.653 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: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -612.547311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.547311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.547311 (E_RNA) where: Base-Base interactions energy: -398.341 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.113 local terms energy: -214.093103 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -57.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -614.813875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.813875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.813875 (E_RNA) where: Base-Base interactions energy: -424.227 where: short stacking energy: -185.446 Base-Backbone interact. energy: -2.246 local terms energy: -188.341129 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -48.449 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: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -425.150495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.150495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.150495 (E_RNA) where: Base-Base interactions energy: -239.051 where: short stacking energy: -140.728 Base-Backbone interact. energy: -0.239 local terms energy: -185.860284 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -51.427 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -498.940063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.940063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.940063 (E_RNA) where: Base-Base interactions energy: -344.430 where: short stacking energy: -143.939 Base-Backbone interact. energy: 0.818 local terms energy: -155.328747 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -281.107125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.107125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.107125 (E_RNA) where: Base-Base interactions energy: -118.829 where: short stacking energy: -82.131 Base-Backbone interact. energy: -0.827 local terms energy: -161.450988 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -12.020 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: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -199.058698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.058698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.058698 (E_RNA) where: Base-Base interactions energy: -75.273 where: short stacking energy: -58.463 Base-Backbone interact. energy: 0.625 local terms energy: -124.410458 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: 1.075 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: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -786.088797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.088797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.088797 (E_RNA) where: Base-Base interactions energy: -535.903 where: short stacking energy: -245.932 Base-Backbone interact. energy: -0.113 local terms energy: -250.072824 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -40.830 tors. eta vs tors. theta energy: -73.149 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: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -761.176354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.176354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.176354 (E_RNA) where: Base-Base interactions energy: -527.402 where: short stacking energy: -243.665 Base-Backbone interact. energy: -0.221 local terms energy: -233.553354 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -65.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -672.426611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.426611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.426611 (E_RNA) where: Base-Base interactions energy: -450.611 where: short stacking energy: -183.918 Base-Backbone interact. energy: -0.720 local terms energy: -221.095455 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -55.230 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: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -665.641843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.641843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.641843 (E_RNA) where: Base-Base interactions energy: -435.776 where: short stacking energy: -198.728 Base-Backbone interact. energy: -0.726 local terms energy: -229.139891 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -63.628 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: 265 Temperature: 1.100000 Total energy: -650.244046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.244046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.244046 (E_RNA) where: Base-Base interactions energy: -443.942 where: short stacking energy: -184.702 Base-Backbone interact. energy: 0.836 local terms energy: -207.137617 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -46.492 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: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -649.426890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.426890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.426890 (E_RNA) where: Base-Base interactions energy: -437.467 where: short stacking energy: -196.930 Base-Backbone interact. energy: -0.352 local terms energy: -211.608259 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -52.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -454.127899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.127899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.127899 (E_RNA) where: Base-Base interactions energy: -263.738 where: short stacking energy: -137.385 Base-Backbone interact. energy: -1.197 local terms energy: -189.192316 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -27.782 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: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -504.074708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.074708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.074708 (E_RNA) where: Base-Base interactions energy: -323.631 where: short stacking energy: -134.733 Base-Backbone interact. energy: -0.080 local terms energy: -180.364067 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -267.299864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.299864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.299864 (E_RNA) where: Base-Base interactions energy: -149.711 where: short stacking energy: -75.858 Base-Backbone interact. energy: 2.395 local terms energy: -119.983103 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: 0.226 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: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -203.150811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.150811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.150811 (E_RNA) where: Base-Base interactions energy: -75.793 where: short stacking energy: -67.802 Base-Backbone interact. energy: 0.421 local terms energy: -127.778897 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: 9.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -768.119343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.119343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.119343 (E_RNA) where: Base-Base interactions energy: -518.688 where: short stacking energy: -225.864 Base-Backbone interact. energy: -0.369 local terms energy: -249.061911 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -40.630 tors. eta vs tors. theta energy: -72.928 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: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -762.068220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.068220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.068220 (E_RNA) where: Base-Base interactions energy: -516.817 where: short stacking energy: -230.788 Base-Backbone interact. energy: -0.325 local terms energy: -244.926378 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -71.134 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: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -687.953125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.953125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.953125 (E_RNA) where: Base-Base interactions energy: -463.536 where: short stacking energy: -211.301 Base-Backbone interact. energy: -0.619 local terms energy: -223.798767 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -61.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -674.737114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.737114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.737114 (E_RNA) where: Base-Base interactions energy: -460.680 where: short stacking energy: -210.555 Base-Backbone interact. energy: -1.435 local terms energy: -212.621657 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -59.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -644.099017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.099017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.099017 (E_RNA) where: Base-Base interactions energy: -426.640 where: short stacking energy: -181.449 Base-Backbone interact. energy: -0.968 local terms energy: -216.490066 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -52.999 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: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -600.907779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.907779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.907779 (E_RNA) where: Base-Base interactions energy: -409.961 where: short stacking energy: -173.065 Base-Backbone interact. energy: -0.178 local terms energy: -190.769656 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -37.316 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: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -537.206901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.206901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.206901 (E_RNA) where: Base-Base interactions energy: -357.962 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.570 local terms energy: -178.674286 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -39.657 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: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -447.976873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.976873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.976873 (E_RNA) where: Base-Base interactions energy: -264.649 where: short stacking energy: -124.803 Base-Backbone interact. energy: -1.304 local terms energy: -182.023882 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -279.968202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.968202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.968202 (E_RNA) where: Base-Base interactions energy: -137.193 where: short stacking energy: -64.137 Base-Backbone interact. energy: 3.490 local terms energy: -146.265170 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -0.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -188.670285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.670285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.670285 (E_RNA) where: Base-Base interactions energy: -61.221 where: short stacking energy: -60.852 Base-Backbone interact. energy: -0.784 local terms energy: -126.665218 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: 3.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -783.673864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.673864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.673864 (E_RNA) where: Base-Base interactions energy: -534.501 where: short stacking energy: -241.391 Base-Backbone interact. energy: -0.019 local terms energy: -249.154148 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -73.830 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: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -763.993683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.993683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.993683 (E_RNA) where: Base-Base interactions energy: -514.945 where: short stacking energy: -234.220 Base-Backbone interact. energy: 0.257 local terms energy: -249.305694 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -73.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -678.725557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.725557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.725557 (E_RNA) where: Base-Base interactions energy: -451.309 where: short stacking energy: -209.484 Base-Backbone interact. energy: -0.942 local terms energy: -226.474470 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -64.591 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: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -674.691035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.691035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.691035 (E_RNA) where: Base-Base interactions energy: -463.977 where: short stacking energy: -208.685 Base-Backbone interact. energy: -0.910 local terms energy: -209.804548 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -63.371 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: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -626.320188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.320188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.320188 (E_RNA) where: Base-Base interactions energy: -409.120 where: short stacking energy: -181.314 Base-Backbone interact. energy: -1.049 local terms energy: -216.151538 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -53.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -579.590896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.590896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.590896 (E_RNA) where: Base-Base interactions energy: -397.052 where: short stacking energy: -168.298 Base-Backbone interact. energy: -1.144 local terms energy: -181.395212 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -43.942 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -38.379 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: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -517.208361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.208361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.208361 (E_RNA) where: Base-Base interactions energy: -339.412 where: short stacking energy: -135.160 Base-Backbone interact. energy: 0.206 local terms energy: -178.002127 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -24.640 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: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -400.533220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.533220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.533220 (E_RNA) where: Base-Base interactions energy: -234.484 where: short stacking energy: -109.659 Base-Backbone interact. energy: -0.641 local terms energy: -165.408492 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -17.159 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: 267 Temperature: 1.300000 Total energy: -267.926458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.926458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.926458 (E_RNA) where: Base-Base interactions energy: -125.010 where: short stacking energy: -79.322 Base-Backbone interact. energy: 0.281 local terms energy: -143.197006 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -9.689 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: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -210.344653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.344653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.344653 (E_RNA) where: Base-Base interactions energy: -83.624 where: short stacking energy: -83.746 Base-Backbone interact. energy: -1.007 local terms energy: -125.713895 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -8.049 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: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -770.369093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.369093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.369093 (E_RNA) where: Base-Base interactions energy: -511.393 where: short stacking energy: -239.437 Base-Backbone interact. energy: -0.306 local terms energy: -258.669857 where: bonds (distance) C4'-P energy: -47.477 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -75.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -753.041490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.041490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.041490 (E_RNA) where: Base-Base interactions energy: -514.288 where: short stacking energy: -232.314 Base-Backbone interact. energy: -0.125 local terms energy: -238.629221 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -71.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -692.955436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.955436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.955436 (E_RNA) where: Base-Base interactions energy: -468.307 where: short stacking energy: -204.019 Base-Backbone interact. energy: -1.807 local terms energy: -222.841656 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -61.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -694.616805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.616805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.616805 (E_RNA) where: Base-Base interactions energy: -462.427 where: short stacking energy: -211.459 Base-Backbone interact. energy: 0.123 local terms energy: -232.313247 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -59.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -618.420604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.420604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.420604 (E_RNA) where: Base-Base interactions energy: -416.489 where: short stacking energy: -170.800 Base-Backbone interact. energy: 1.540 local terms energy: -203.471965 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -51.899 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -586.070878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.070878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.070878 (E_RNA) where: Base-Base interactions energy: -415.419 where: short stacking energy: -167.851 Base-Backbone interact. energy: -0.005 local terms energy: -170.647161 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -510.825827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.825827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.825827 (E_RNA) where: Base-Base interactions energy: -332.081 where: short stacking energy: -142.079 Base-Backbone interact. energy: -0.672 local terms energy: -178.072804 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -408.533991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.533991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.533991 (E_RNA) where: Base-Base interactions energy: -245.128 where: short stacking energy: -114.108 Base-Backbone interact. energy: -1.102 local terms energy: -162.303474 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -21.219 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: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -242.554636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.554636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.554636 (E_RNA) where: Base-Base interactions energy: -108.904 where: short stacking energy: -71.428 Base-Backbone interact. energy: -0.315 local terms energy: -133.335782 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: 0.298 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: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -197.465790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.465790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.465790 (E_RNA) where: Base-Base interactions energy: -78.914 where: short stacking energy: -61.364 Base-Backbone interact. energy: 0.639 local terms energy: -119.190591 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: 2.302 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: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -767.765908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.765908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.765908 (E_RNA) where: Base-Base interactions energy: -521.684 where: short stacking energy: -238.452 Base-Backbone interact. energy: -1.075 local terms energy: -245.006249 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -51.009 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -69.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -768.817488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.817488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.817488 (E_RNA) where: Base-Base interactions energy: -522.748 where: short stacking energy: -227.045 Base-Backbone interact. energy: -0.063 local terms energy: -246.007167 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -72.644 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: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -693.246566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.246566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.246566 (E_RNA) where: Base-Base interactions energy: -464.565 where: short stacking energy: -220.872 Base-Backbone interact. energy: 0.740 local terms energy: -229.421726 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -56.736 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: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -710.956846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.956846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.956846 (E_RNA) where: Base-Base interactions energy: -488.487 where: short stacking energy: -211.252 Base-Backbone interact. energy: -0.888 local terms energy: -221.581773 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -59.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -645.123188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.123188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.123188 (E_RNA) where: Base-Base interactions energy: -429.819 where: short stacking energy: -183.476 Base-Backbone interact. energy: 1.250 local terms energy: -216.554302 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -55.112 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: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -571.817839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.817839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.817839 (E_RNA) where: Base-Base interactions energy: -384.872 where: short stacking energy: -145.091 Base-Backbone interact. energy: 1.526 local terms energy: -188.472260 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -532.206793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.206793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.206793 (E_RNA) where: Base-Base interactions energy: -349.490 where: short stacking energy: -150.246 Base-Backbone interact. energy: 1.647 local terms energy: -184.363791 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -32.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -520.361463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.361463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.361463 (E_RNA) where: Base-Base interactions energy: -337.598 where: short stacking energy: -137.978 Base-Backbone interact. energy: -2.568 local terms energy: -180.194924 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -221.122169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.122169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.122169 (E_RNA) where: Base-Base interactions energy: -92.734 where: short stacking energy: -74.232 Base-Backbone interact. energy: -1.405 local terms energy: -126.983067 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -209.602711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.602711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.602711 (E_RNA) where: Base-Base interactions energy: -78.037 where: short stacking energy: -76.229 Base-Backbone interact. energy: 0.833 local terms energy: -132.398720 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -8.499 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: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -779.690351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.690351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.690351 (E_RNA) where: Base-Base interactions energy: -528.435 where: short stacking energy: -234.129 Base-Backbone interact. energy: -0.099 local terms energy: -251.156380 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -40.693 tors. eta vs tors. theta energy: -74.083 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: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -752.168763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.168763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.168763 (E_RNA) where: Base-Base interactions energy: -505.920 where: short stacking energy: -215.126 Base-Backbone interact. energy: -1.412 local terms energy: -244.836010 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -68.005 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: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -717.522683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.522683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.522683 (E_RNA) where: Base-Base interactions energy: -485.920 where: short stacking energy: -222.901 Base-Backbone interact. energy: -1.840 local terms energy: -229.762440 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -51.907 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -64.319 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: 270 Temperature: 1.050000 Total energy: -658.677394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.677394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.677394 (E_RNA) where: Base-Base interactions energy: -447.897 where: short stacking energy: -187.010 Base-Backbone interact. energy: 0.191 local terms energy: -210.970878 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -52.010 flat angles P-C4'-P energy: -28.011 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: 270 Temperature: 1.100000 Total energy: -603.251329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.251329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.251329 (E_RNA) where: Base-Base interactions energy: -404.679 where: short stacking energy: -181.984 Base-Backbone interact. energy: -2.065 local terms energy: -196.507370 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -43.049 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: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -617.638596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.638596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.638596 (E_RNA) where: Base-Base interactions energy: -407.856 where: short stacking energy: -172.584 Base-Backbone interact. energy: 1.570 local terms energy: -211.352411 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -35.261 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: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -525.041077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.041077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.041077 (E_RNA) where: Base-Base interactions energy: -341.105 where: short stacking energy: -139.471 Base-Backbone interact. energy: -0.202 local terms energy: -183.733845 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -482.987508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.987508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.987508 (E_RNA) where: Base-Base interactions energy: -316.060 where: short stacking energy: -131.741 Base-Backbone interact. energy: 0.104 local terms energy: -167.031525 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -27.471 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: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -234.648437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.648437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.648437 (E_RNA) where: Base-Base interactions energy: -103.209 where: short stacking energy: -74.013 Base-Backbone interact. energy: 0.270 local terms energy: -131.709699 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: 0.818 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: 270 Temperature: 1.350000 Total energy: -203.828006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.828006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.828006 (E_RNA) where: Base-Base interactions energy: -100.831 where: short stacking energy: -56.109 Base-Backbone interact. energy: 0.697 local terms energy: -103.694085 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: 16.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -780.082867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.082867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.082867 (E_RNA) where: Base-Base interactions energy: -522.656 where: short stacking energy: -228.027 Base-Backbone interact. energy: -1.951 local terms energy: -255.475239 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -73.834 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: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -732.224034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.224034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.224034 (E_RNA) where: Base-Base interactions energy: -488.382 where: short stacking energy: -233.459 Base-Backbone interact. energy: -0.736 local terms energy: -243.105332 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -56.871 flat angles P-C4'-P energy: -38.870 tors. eta vs tors. theta energy: -64.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -729.808049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.808049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.808049 (E_RNA) where: Base-Base interactions energy: -502.818 where: short stacking energy: -218.839 Base-Backbone interact. energy: -0.662 local terms energy: -226.328553 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -52.703 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -67.362 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: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -635.134887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.134887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.134887 (E_RNA) where: Base-Base interactions energy: -428.829 where: short stacking energy: -162.726 Base-Backbone interact. energy: -1.438 local terms energy: -204.867894 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -631.463319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.463319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.463319 (E_RNA) where: Base-Base interactions energy: -414.238 where: short stacking energy: -182.323 Base-Backbone interact. energy: -0.608 local terms energy: -216.616962 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -51.828 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: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -652.444899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.444899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.444899 (E_RNA) where: Base-Base interactions energy: -431.040 where: short stacking energy: -202.537 Base-Backbone interact. energy: -0.439 local terms energy: -220.965803 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -66.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -542.133948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.133948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.133948 (E_RNA) where: Base-Base interactions energy: -348.330 where: short stacking energy: -155.576 Base-Backbone interact. energy: -0.411 local terms energy: -193.392361 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -37.227 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: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -559.907657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.907657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.907657 (E_RNA) where: Base-Base interactions energy: -374.547 where: short stacking energy: -165.141 Base-Backbone interact. energy: -1.028 local terms energy: -184.332455 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -217.086837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.086837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.086837 (E_RNA) where: Base-Base interactions energy: -85.621 where: short stacking energy: -68.851 Base-Backbone interact. energy: -0.331 local terms energy: -131.134760 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: 1.735 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: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -216.662387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.662387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.662387 (E_RNA) where: Base-Base interactions energy: -88.407 where: short stacking energy: -75.014 Base-Backbone interact. energy: -0.172 local terms energy: -128.083493 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -3.014 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: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -790.798373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.798373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.798373 (E_RNA) where: Base-Base interactions energy: -540.662 where: short stacking energy: -234.177 Base-Backbone interact. energy: -0.275 local terms energy: -249.861005 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -72.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -744.125392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.125392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.125392 (E_RNA) where: Base-Base interactions energy: -500.264 where: short stacking energy: -240.351 Base-Backbone interact. energy: -1.255 local terms energy: -242.606369 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -71.044 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: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -755.285401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.285401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.285401 (E_RNA) where: Base-Base interactions energy: -509.630 where: short stacking energy: -226.131 Base-Backbone interact. energy: -1.103 local terms energy: -244.552231 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -72.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -657.945120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.945120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.945120 (E_RNA) where: Base-Base interactions energy: -449.252 where: short stacking energy: -199.845 Base-Backbone interact. energy: -0.287 local terms energy: -208.405424 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -675.045858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.045858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.045858 (E_RNA) where: Base-Base interactions energy: -446.321 where: short stacking energy: -214.949 Base-Backbone interact. energy: -0.654 local terms energy: -228.071348 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -70.221 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: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -610.351649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.351649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.351649 (E_RNA) where: Base-Base interactions energy: -404.283 where: short stacking energy: -175.722 Base-Backbone interact. energy: -0.075 local terms energy: -205.993412 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -52.652 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: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -563.877873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.877873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.877873 (E_RNA) where: Base-Base interactions energy: -370.347 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.683 local terms energy: -192.847840 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -38.536 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: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -523.852968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.852968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.852968 (E_RNA) where: Base-Base interactions energy: -340.730 where: short stacking energy: -145.053 Base-Backbone interact. energy: 0.384 local terms energy: -183.506388 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -34.291 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: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -212.526094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.526094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.526094 (E_RNA) where: Base-Base interactions energy: -89.980 where: short stacking energy: -73.426 Base-Backbone interact. energy: 2.565 local terms energy: -125.111080 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: 3.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -239.169919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.169919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.169919 (E_RNA) where: Base-Base interactions energy: -91.781 where: short stacking energy: -66.532 Base-Backbone interact. energy: -0.921 local terms energy: -146.467802 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -7.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -778.024230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.024230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.024230 (E_RNA) where: Base-Base interactions energy: -529.266 where: short stacking energy: -234.374 Base-Backbone interact. energy: -0.333 local terms energy: -248.425486 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -72.808 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: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -769.211421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.211421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.211421 (E_RNA) where: Base-Base interactions energy: -522.429 where: short stacking energy: -211.418 Base-Backbone interact. energy: -0.089 local terms energy: -246.693764 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -55.543 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -65.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -712.309108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.309108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.309108 (E_RNA) where: Base-Base interactions energy: -482.380 where: short stacking energy: -226.153 Base-Backbone interact. energy: -0.748 local terms energy: -229.181899 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -34.799 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: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -674.632580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.632580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.632580 (E_RNA) where: Base-Base interactions energy: -452.608 where: short stacking energy: -210.339 Base-Backbone interact. energy: -0.164 local terms energy: -221.860673 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -61.897 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: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -618.805030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.805030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.805030 (E_RNA) where: Base-Base interactions energy: -419.502 where: short stacking energy: -166.166 Base-Backbone interact. energy: -2.010 local terms energy: -197.293087 where: bonds (distance) C4'-P energy: -49.306 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -40.650 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: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -578.251175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.251175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.251175 (E_RNA) where: Base-Base interactions energy: -384.726 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.166 local terms energy: -193.359505 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -39.389 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: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -485.482362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.482362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.482362 (E_RNA) where: Base-Base interactions energy: -313.357 where: short stacking energy: -134.401 Base-Backbone interact. energy: -1.239 local terms energy: -170.886444 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -27.997 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: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -475.862247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.862247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.862247 (E_RNA) where: Base-Base interactions energy: -309.212 where: short stacking energy: -138.496 Base-Backbone interact. energy: -0.866 local terms energy: -165.784298 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -29.970 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: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -203.991940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.991940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.991940 (E_RNA) where: Base-Base interactions energy: -75.730 where: short stacking energy: -72.412 Base-Backbone interact. energy: 0.416 local terms energy: -128.678776 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -8.466 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: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -259.512610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.512610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.512610 (E_RNA) where: Base-Base interactions energy: -142.576 where: short stacking energy: -72.042 Base-Backbone interact. energy: -0.806 local terms energy: -116.130114 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: 2.389 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: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -766.024607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.024607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.024607 (E_RNA) where: Base-Base interactions energy: -529.377 where: short stacking energy: -240.139 Base-Backbone interact. energy: 0.500 local terms energy: -237.147049 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -67.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -765.053448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.053448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.053448 (E_RNA) where: Base-Base interactions energy: -520.632 where: short stacking energy: -241.825 Base-Backbone interact. energy: -1.017 local terms energy: -243.404360 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -52.914 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -71.492 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: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -690.200044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.200044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.200044 (E_RNA) where: Base-Base interactions energy: -458.507 where: short stacking energy: -206.187 Base-Backbone interact. energy: -0.865 local terms energy: -230.827621 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -61.393 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: 274 Temperature: 1.050000 Total energy: -677.488796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.488796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.488796 (E_RNA) where: Base-Base interactions energy: -461.566 where: short stacking energy: -221.935 Base-Backbone interact. energy: -1.205 local terms energy: -214.718463 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -54.915 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: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -662.045667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.045667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.045667 (E_RNA) where: Base-Base interactions energy: -462.426 where: short stacking energy: -194.540 Base-Backbone interact. energy: -0.512 local terms energy: -199.108418 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -46.362 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: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -614.174604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.174604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.174604 (E_RNA) where: Base-Base interactions energy: -398.611 where: short stacking energy: -173.356 Base-Backbone interact. energy: -0.921 local terms energy: -214.642836 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -54.652 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: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -474.142445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.142445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.142445 (E_RNA) where: Base-Base interactions energy: -299.749 where: short stacking energy: -134.543 Base-Backbone interact. energy: 1.006 local terms energy: -175.399209 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -32.864 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: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -514.906228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.906228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.906228 (E_RNA) where: Base-Base interactions energy: -337.894 where: short stacking energy: -162.174 Base-Backbone interact. energy: -1.182 local terms energy: -175.829839 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -203.855267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.855267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.855267 (E_RNA) where: Base-Base interactions energy: -64.047 where: short stacking energy: -56.016 Base-Backbone interact. energy: -0.487 local terms energy: -139.322096 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: 6.530 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: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -235.506779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.506779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.506779 (E_RNA) where: Base-Base interactions energy: -98.654 where: short stacking energy: -63.933 Base-Backbone interact. energy: 5.499 local terms energy: -142.351520 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -5.382 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: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -778.033616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.033616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.033616 (E_RNA) where: Base-Base interactions energy: -530.745 where: short stacking energy: -248.934 Base-Backbone interact. energy: -1.735 local terms energy: -245.553677 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -52.939 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -71.016 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: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -759.494232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.494232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.494232 (E_RNA) where: Base-Base interactions energy: -517.532 where: short stacking energy: -236.151 Base-Backbone interact. energy: -0.965 local terms energy: -240.997115 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -71.871 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: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -669.830323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.830323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.830323 (E_RNA) where: Base-Base interactions energy: -466.205 where: short stacking energy: -203.716 Base-Backbone interact. energy: 0.747 local terms energy: -204.371735 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -54.048 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: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -670.980502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.980502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.980502 (E_RNA) where: Base-Base interactions energy: -450.323 where: short stacking energy: -206.207 Base-Backbone interact. energy: -1.520 local terms energy: -219.137465 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -58.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -635.017988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.017988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.017988 (E_RNA) where: Base-Base interactions energy: -433.050 where: short stacking energy: -186.909 Base-Backbone interact. energy: -1.846 local terms energy: -200.121451 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -617.619915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.619915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.619915 (E_RNA) where: Base-Base interactions energy: -418.697 where: short stacking energy: -194.521 Base-Backbone interact. energy: -1.141 local terms energy: -197.781400 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -501.748383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.748383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.748383 (E_RNA) where: Base-Base interactions energy: -315.116 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.488 local terms energy: -186.144900 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -38.730 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: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -510.142287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.142287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.142287 (E_RNA) where: Base-Base interactions energy: -337.236 where: short stacking energy: -149.400 Base-Backbone interact. energy: -0.385 local terms energy: -172.521172 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -30.998 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: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -237.898563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.898563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.898563 (E_RNA) where: Base-Base interactions energy: -101.077 where: short stacking energy: -87.629 Base-Backbone interact. energy: -0.484 local terms energy: -136.337303 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -10.336 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: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -245.150888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.150888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.150888 (E_RNA) where: Base-Base interactions energy: -122.433 where: short stacking energy: -75.922 Base-Backbone interact. energy: -1.146 local terms energy: -121.572243 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: 0.569 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: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -787.542810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.542810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.542810 (E_RNA) where: Base-Base interactions energy: -532.240 where: short stacking energy: -243.868 Base-Backbone interact. energy: 0.457 local terms energy: -255.759624 where: bonds (distance) C4'-P energy: -49.896 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -79.005 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: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -759.413322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.413322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.413322 (E_RNA) where: Base-Base interactions energy: -514.322 where: short stacking energy: -208.697 Base-Backbone interact. energy: -3.297 local terms energy: -241.794668 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -64.930 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: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -680.245546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.245546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.245546 (E_RNA) where: Base-Base interactions energy: -450.415 where: short stacking energy: -213.493 Base-Backbone interact. energy: -0.374 local terms energy: -229.456020 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -49.443 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -60.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -647.996528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.996528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.996528 (E_RNA) where: Base-Base interactions energy: -430.043 where: short stacking energy: -187.206 Base-Backbone interact. energy: -1.061 local terms energy: -216.892929 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -53.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -675.081234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.081234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.081234 (E_RNA) where: Base-Base interactions energy: -462.056 where: short stacking energy: -200.570 Base-Backbone interact. energy: -1.858 local terms energy: -211.167751 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -50.869 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -604.599764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.599764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.599764 (E_RNA) where: Base-Base interactions energy: -400.495 where: short stacking energy: -166.731 Base-Backbone interact. energy: -0.342 local terms energy: -203.763023 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -45.998 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: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -540.523460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.523460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.523460 (E_RNA) where: Base-Base interactions energy: -360.160 where: short stacking energy: -153.050 Base-Backbone interact. energy: 4.264 local terms energy: -184.627749 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -33.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -466.797389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.797389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.797389 (E_RNA) where: Base-Base interactions energy: -296.469 where: short stacking energy: -127.917 Base-Backbone interact. energy: -1.947 local terms energy: -168.380728 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -23.853 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: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -220.067312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.067312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.067312 (E_RNA) where: Base-Base interactions energy: -89.620 where: short stacking energy: -67.079 Base-Backbone interact. energy: -2.549 local terms energy: -127.898637 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: 8.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -205.277185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.277185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.277185 (E_RNA) where: Base-Base interactions energy: -65.046 where: short stacking energy: -63.298 Base-Backbone interact. energy: -1.104 local terms energy: -139.126609 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -0.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -794.728583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.728583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.728583 (E_RNA) where: Base-Base interactions energy: -538.645 where: short stacking energy: -240.629 Base-Backbone interact. energy: -0.580 local terms energy: -255.503550 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -76.098 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: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -763.240736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.240736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.240736 (E_RNA) where: Base-Base interactions energy: -520.751 where: short stacking energy: -226.742 Base-Backbone interact. energy: -1.131 local terms energy: -241.358963 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -68.300 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: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -732.945313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.945313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.945313 (E_RNA) where: Base-Base interactions energy: -488.291 where: short stacking energy: -227.636 Base-Backbone interact. energy: -1.113 local terms energy: -243.541471 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -71.869 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: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -637.616172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.616172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.616172 (E_RNA) where: Base-Base interactions energy: -432.822 where: short stacking energy: -203.318 Base-Backbone interact. energy: -2.143 local terms energy: -202.651668 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -52.910 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: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -621.036199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.036199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.036199 (E_RNA) where: Base-Base interactions energy: -426.708 where: short stacking energy: -192.161 Base-Backbone interact. energy: -0.680 local terms energy: -193.648307 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -55.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -642.160118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.160118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.160118 (E_RNA) where: Base-Base interactions energy: -443.397 where: short stacking energy: -204.609 Base-Backbone interact. energy: 0.306 local terms energy: -199.068562 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -56.253 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: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -558.152787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.152787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.152787 (E_RNA) where: Base-Base interactions energy: -365.061 where: short stacking energy: -164.416 Base-Backbone interact. energy: 3.766 local terms energy: -196.857179 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -46.034 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: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -475.051481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.051481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.051481 (E_RNA) where: Base-Base interactions energy: -305.704 where: short stacking energy: -129.552 Base-Backbone interact. energy: 0.109 local terms energy: -169.456222 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -27.811 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: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -246.092529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.092529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.092529 (E_RNA) where: Base-Base interactions energy: -107.427 where: short stacking energy: -70.608 Base-Backbone interact. energy: -1.253 local terms energy: -137.412454 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -5.232 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: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -204.904477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.904477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.904477 (E_RNA) where: Base-Base interactions energy: -81.119 where: short stacking energy: -68.519 Base-Backbone interact. energy: 0.696 local terms energy: -124.481951 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: 11.684 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: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -781.695785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.695785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.695785 (E_RNA) where: Base-Base interactions energy: -535.875 where: short stacking energy: -239.842 Base-Backbone interact. energy: -0.260 local terms energy: -245.561611 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -52.119 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -77.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -775.773491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.773491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.773491 (E_RNA) where: Base-Base interactions energy: -541.078 where: short stacking energy: -231.037 Base-Backbone interact. energy: 0.139 local terms energy: -234.834835 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -71.627 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: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -728.813611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.813611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.813611 (E_RNA) where: Base-Base interactions energy: -483.447 where: short stacking energy: -220.177 Base-Backbone interact. energy: 0.142 local terms energy: -245.508942 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -56.360 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -71.811 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: 278 Temperature: 1.050000 Total energy: -671.381351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.381351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.381351 (E_RNA) where: Base-Base interactions energy: -458.934 where: short stacking energy: -200.239 Base-Backbone interact. energy: -1.110 local terms energy: -211.337540 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -57.951 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: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -655.361176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.361176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.361176 (E_RNA) where: Base-Base interactions energy: -432.865 where: short stacking energy: -182.806 Base-Backbone interact. energy: 0.029 local terms energy: -222.524619 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -56.533 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: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -658.949163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.949163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.949163 (E_RNA) where: Base-Base interactions energy: -454.086 where: short stacking energy: -207.596 Base-Backbone interact. energy: -2.760 local terms energy: -202.103698 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -58.279 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: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -509.340259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.340259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.340259 (E_RNA) where: Base-Base interactions energy: -343.996 where: short stacking energy: -147.832 Base-Backbone interact. energy: 0.460 local terms energy: -165.804526 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -22.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -511.024087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.024087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.024087 (E_RNA) where: Base-Base interactions energy: -324.493 where: short stacking energy: -134.214 Base-Backbone interact. energy: -0.487 local terms energy: -186.043859 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -40.599 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: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -225.056486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.056486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.056486 (E_RNA) where: Base-Base interactions energy: -83.252 where: short stacking energy: -73.170 Base-Backbone interact. energy: -0.389 local terms energy: -141.414731 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -25.992 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: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -227.704224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.704224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.704224 (E_RNA) where: Base-Base interactions energy: -104.263 where: short stacking energy: -55.110 Base-Backbone interact. energy: -0.817 local terms energy: -122.624549 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: 8.855 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: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -790.356247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.356247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.356247 (E_RNA) where: Base-Base interactions energy: -535.304 where: short stacking energy: -245.965 Base-Backbone interact. energy: -0.445 local terms energy: -254.606892 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -76.581 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: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -768.547767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.547767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.547767 (E_RNA) where: Base-Base interactions energy: -550.825 where: short stacking energy: -234.568 Base-Backbone interact. energy: -0.679 local terms energy: -217.043366 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -70.358 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: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -658.494552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.494552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.494552 (E_RNA) where: Base-Base interactions energy: -447.368 where: short stacking energy: -214.911 Base-Backbone interact. energy: -0.314 local terms energy: -210.812586 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -56.862 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: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -672.562030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.562030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.562030 (E_RNA) where: Base-Base interactions energy: -463.482 where: short stacking energy: -189.301 Base-Backbone interact. energy: -0.980 local terms energy: -208.099887 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -622.047588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.047588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.047588 (E_RNA) where: Base-Base interactions energy: -425.565 where: short stacking energy: -186.431 Base-Backbone interact. energy: 1.564 local terms energy: -198.047224 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -607.424302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.424302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.424302 (E_RNA) where: Base-Base interactions energy: -413.284 where: short stacking energy: -182.028 Base-Backbone interact. energy: -0.690 local terms energy: -193.450251 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -503.845923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.845923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.845923 (E_RNA) where: Base-Base interactions energy: -336.993 where: short stacking energy: -130.329 Base-Backbone interact. energy: -2.273 local terms energy: -164.579411 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -18.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -512.467891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.467891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.467891 (E_RNA) where: Base-Base interactions energy: -335.193 where: short stacking energy: -140.622 Base-Backbone interact. energy: 0.001 local terms energy: -177.275734 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -31.634 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: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -218.164215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.164215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.164215 (E_RNA) where: Base-Base interactions energy: -82.241 where: short stacking energy: -63.905 Base-Backbone interact. energy: -0.131 local terms energy: -135.792705 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: 1.306 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: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -214.028774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.028774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.028774 (E_RNA) where: Base-Base interactions energy: -103.529 where: short stacking energy: -87.574 Base-Backbone interact. energy: 0.877 local terms energy: -111.377160 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -1.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -802.642587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.642587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.642587 (E_RNA) where: Base-Base interactions energy: -539.614 where: short stacking energy: -251.471 Base-Backbone interact. energy: -0.860 local terms energy: -262.168038 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -55.906 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -70.835 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: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -747.779883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.779883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.779883 (E_RNA) where: Base-Base interactions energy: -509.311 where: short stacking energy: -216.076 Base-Backbone interact. energy: -1.589 local terms energy: -236.879958 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -68.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -709.671442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.671442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.671442 (E_RNA) where: Base-Base interactions energy: -503.781 where: short stacking energy: -209.269 Base-Backbone interact. energy: 0.000 local terms energy: -205.890767 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -56.133 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: 280 Temperature: 1.050000 Total energy: -692.616841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.616841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.616841 (E_RNA) where: Base-Base interactions energy: -466.095 where: short stacking energy: -216.017 Base-Backbone interact. energy: -1.979 local terms energy: -224.543396 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -27.289 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: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -614.121927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.121927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.121927 (E_RNA) where: Base-Base interactions energy: -414.627 where: short stacking energy: -179.321 Base-Backbone interact. energy: -0.186 local terms energy: -199.308575 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -46.859 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: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -619.069314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.069314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.069314 (E_RNA) where: Base-Base interactions energy: -427.058 where: short stacking energy: -167.739 Base-Backbone interact. energy: -0.946 local terms energy: -191.065987 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -43.517 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: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -550.777660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.777660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.777660 (E_RNA) where: Base-Base interactions energy: -364.746 where: short stacking energy: -166.911 Base-Backbone interact. energy: -0.062 local terms energy: -185.970212 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -444.524179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.524179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.524179 (E_RNA) where: Base-Base interactions energy: -278.791 where: short stacking energy: -125.907 Base-Backbone interact. energy: 0.911 local terms energy: -166.643723 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -22.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -221.542517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.542517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.542517 (E_RNA) where: Base-Base interactions energy: -95.919 where: short stacking energy: -88.970 Base-Backbone interact. energy: 0.000 local terms energy: -125.623507 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -14.924 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: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -201.296186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.296186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.296186 (E_RNA) where: Base-Base interactions energy: -72.927 where: short stacking energy: -65.882 Base-Backbone interact. energy: -1.307 local terms energy: -127.062441 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: 2.197 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: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -778.666200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.666200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.666200 (E_RNA) where: Base-Base interactions energy: -537.449 where: short stacking energy: -230.272 Base-Backbone interact. energy: 0.228 local terms energy: -241.444385 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -67.026 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: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -747.843142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.843142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.843142 (E_RNA) where: Base-Base interactions energy: -505.790 where: short stacking energy: -231.028 Base-Backbone interact. energy: -2.021 local terms energy: -240.032008 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -74.122 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: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -735.943726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.943726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.943726 (E_RNA) where: Base-Base interactions energy: -513.297 where: short stacking energy: -224.009 Base-Backbone interact. energy: -0.962 local terms energy: -221.685098 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -59.898 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: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -707.744729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.744729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.744729 (E_RNA) where: Base-Base interactions energy: -481.086 where: short stacking energy: -228.376 Base-Backbone interact. energy: -1.054 local terms energy: -225.604803 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -50.702 flat angles P-C4'-P energy: -25.913 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: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -617.852861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.852861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.852861 (E_RNA) where: Base-Base interactions energy: -411.893 where: short stacking energy: -190.262 Base-Backbone interact. energy: 0.817 local terms energy: -206.775995 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -53.788 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: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -599.847611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.847611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.847611 (E_RNA) where: Base-Base interactions energy: -396.134 where: short stacking energy: -170.201 Base-Backbone interact. energy: -1.171 local terms energy: -202.543317 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -497.800807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.800807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.800807 (E_RNA) where: Base-Base interactions energy: -310.546 where: short stacking energy: -166.906 Base-Backbone interact. energy: 0.996 local terms energy: -188.251182 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -414.155091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.155091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.155091 (E_RNA) where: Base-Base interactions energy: -254.197 where: short stacking energy: -110.663 Base-Backbone interact. energy: 0.720 local terms energy: -160.678231 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -18.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -210.544354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.544354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.544354 (E_RNA) where: Base-Base interactions energy: -92.745 where: short stacking energy: -68.836 Base-Backbone interact. energy: -0.789 local terms energy: -117.011104 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: 4.746 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: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -204.308204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.308204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.308204 (E_RNA) where: Base-Base interactions energy: -77.906 where: short stacking energy: -55.313 Base-Backbone interact. energy: 1.635 local terms energy: -128.037176 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: 2.369 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: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -775.291162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.291162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.291162 (E_RNA) where: Base-Base interactions energy: -516.060 where: short stacking energy: -236.085 Base-Backbone interact. energy: -1.152 local terms energy: -258.079228 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -70.617 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: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -738.848015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.848015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.848015 (E_RNA) where: Base-Base interactions energy: -497.993 where: short stacking energy: -212.894 Base-Backbone interact. energy: -0.652 local terms energy: -240.202908 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -70.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -700.914834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.914834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.914834 (E_RNA) where: Base-Base interactions energy: -491.005 where: short stacking energy: -201.695 Base-Backbone interact. energy: -2.386 local terms energy: -207.523023 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -48.055 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: 282 Temperature: 1.050000 Total energy: -671.459932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.459932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.459932 (E_RNA) where: Base-Base interactions energy: -445.872 where: short stacking energy: -207.791 Base-Backbone interact. energy: -1.878 local terms energy: -223.710024 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -63.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -591.795660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.795660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.795660 (E_RNA) where: Base-Base interactions energy: -395.551 where: short stacking energy: -177.455 Base-Backbone interact. energy: -1.138 local terms energy: -195.106748 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -46.051 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: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -593.104450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.104450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.104450 (E_RNA) where: Base-Base interactions energy: -390.248 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.091 local terms energy: -202.765614 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -45.182 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: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -487.862055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.862055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.862055 (E_RNA) where: Base-Base interactions energy: -317.683 where: short stacking energy: -170.279 Base-Backbone interact. energy: -1.421 local terms energy: -168.758012 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -431.003898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.003898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.003898 (E_RNA) where: Base-Base interactions energy: -286.264 where: short stacking energy: -131.366 Base-Backbone interact. energy: -0.938 local terms energy: -143.802166 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -15.678 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: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -226.953154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.953154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.953154 (E_RNA) where: Base-Base interactions energy: -84.621 where: short stacking energy: -67.755 Base-Backbone interact. energy: -0.510 local terms energy: -141.821653 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -4.686 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: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -203.165442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.165442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.165442 (E_RNA) where: Base-Base interactions energy: -78.698 where: short stacking energy: -70.756 Base-Backbone interact. energy: -2.332 local terms energy: -122.135305 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -777.908388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.908388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.908388 (E_RNA) where: Base-Base interactions energy: -530.210 where: short stacking energy: -245.071 Base-Backbone interact. energy: -2.173 local terms energy: -245.526229 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -70.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -744.179197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.179197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.179197 (E_RNA) where: Base-Base interactions energy: -490.995 where: short stacking energy: -216.372 Base-Backbone interact. energy: -0.383 local terms energy: -252.801574 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -69.484 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: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -702.531247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.531247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.531247 (E_RNA) where: Base-Base interactions energy: -492.427 where: short stacking energy: -208.885 Base-Backbone interact. energy: -1.699 local terms energy: -208.405134 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -674.978396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.978396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.978396 (E_RNA) where: Base-Base interactions energy: -444.496 where: short stacking energy: -214.985 Base-Backbone interact. energy: -1.595 local terms energy: -228.887667 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -52.304 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -66.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -602.736097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.736097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.736097 (E_RNA) where: Base-Base interactions energy: -396.107 where: short stacking energy: -172.007 Base-Backbone interact. energy: -0.662 local terms energy: -205.966754 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -44.205 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: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -591.754064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.754064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.754064 (E_RNA) where: Base-Base interactions energy: -411.064 where: short stacking energy: -175.437 Base-Backbone interact. energy: -0.751 local terms energy: -179.938305 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -44.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -477.076883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.076883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.076883 (E_RNA) where: Base-Base interactions energy: -299.685 where: short stacking energy: -138.198 Base-Backbone interact. energy: -0.961 local terms energy: -176.431538 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -39.769 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: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -458.538326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.538326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.538326 (E_RNA) where: Base-Base interactions energy: -282.438 where: short stacking energy: -133.447 Base-Backbone interact. energy: 1.014 local terms energy: -177.113921 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -21.380 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: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -237.245571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.245571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.245571 (E_RNA) where: Base-Base interactions energy: -80.210 where: short stacking energy: -76.240 Base-Backbone interact. energy: -0.992 local terms energy: -156.043696 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -17.423 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: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -198.812312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.812312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.812312 (E_RNA) where: Base-Base interactions energy: -69.098 where: short stacking energy: -58.884 Base-Backbone interact. energy: -1.268 local terms energy: -128.445950 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -2.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -779.809021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.809021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.809021 (E_RNA) where: Base-Base interactions energy: -523.528 where: short stacking energy: -236.913 Base-Backbone interact. energy: -0.109 local terms energy: -256.172161 where: bonds (distance) C4'-P energy: -51.066 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -40.510 tors. eta vs tors. theta energy: -67.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -750.069282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.069282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.069282 (E_RNA) where: Base-Base interactions energy: -506.392 where: short stacking energy: -220.612 Base-Backbone interact. energy: -0.469 local terms energy: -243.208166 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -34.811 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: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -703.760168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.760168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.760168 (E_RNA) where: Base-Base interactions energy: -495.701 where: short stacking energy: -224.019 Base-Backbone interact. energy: -0.909 local terms energy: -207.150451 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -55.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -680.432819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.432819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.432819 (E_RNA) where: Base-Base interactions energy: -453.012 where: short stacking energy: -201.715 Base-Backbone interact. energy: -0.423 local terms energy: -226.998028 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -61.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -632.997500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.997500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.997500 (E_RNA) where: Base-Base interactions energy: -415.670 where: short stacking energy: -180.819 Base-Backbone interact. energy: -1.056 local terms energy: -216.271006 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -55.137 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: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -552.702549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.702549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.702549 (E_RNA) where: Base-Base interactions energy: -376.268 where: short stacking energy: -160.610 Base-Backbone interact. energy: -0.364 local terms energy: -176.070864 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -35.885 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: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -476.761544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.761544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.761544 (E_RNA) where: Base-Base interactions energy: -307.941 where: short stacking energy: -128.716 Base-Backbone interact. energy: -0.019 local terms energy: -168.801375 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -27.605 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: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -467.858333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.858333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.858333 (E_RNA) where: Base-Base interactions energy: -309.820 where: short stacking energy: -150.891 Base-Backbone interact. energy: -0.021 local terms energy: -158.017618 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -30.134 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: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -219.478377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.478377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.478377 (E_RNA) where: Base-Base interactions energy: -84.105 where: short stacking energy: -71.086 Base-Backbone interact. energy: 1.131 local terms energy: -136.504988 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: 0.970 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: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -212.133439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.133439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.133439 (E_RNA) where: Base-Base interactions energy: -62.351 where: short stacking energy: -61.155 Base-Backbone interact. energy: -0.697 local terms energy: -149.084963 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -8.980 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: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -776.978499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.978499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.978499 (E_RNA) where: Base-Base interactions energy: -521.734 where: short stacking energy: -234.036 Base-Backbone interact. energy: -1.101 local terms energy: -254.143411 where: bonds (distance) C4'-P energy: -49.477 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -51.618 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -74.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -744.701881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.701881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.701881 (E_RNA) where: Base-Base interactions energy: -503.337 where: short stacking energy: -232.428 Base-Backbone interact. energy: -0.782 local terms energy: -240.582818 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -65.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -720.496072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.496072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.496072 (E_RNA) where: Base-Base interactions energy: -493.967 where: short stacking energy: -206.441 Base-Backbone interact. energy: -2.715 local terms energy: -223.814274 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -63.970 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: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -684.882017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.882017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.882017 (E_RNA) where: Base-Base interactions energy: -457.270 where: short stacking energy: -216.094 Base-Backbone interact. energy: -1.243 local terms energy: -226.368832 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -30.436 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: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -610.318047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.318047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.318047 (E_RNA) where: Base-Base interactions energy: -396.943 where: short stacking energy: -172.234 Base-Backbone interact. energy: -1.636 local terms energy: -211.738717 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -582.772211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.772211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.772211 (E_RNA) where: Base-Base interactions energy: -380.879 where: short stacking energy: -162.855 Base-Backbone interact. energy: 0.273 local terms energy: -202.165433 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -43.645 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: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -484.848122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.848122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.848122 (E_RNA) where: Base-Base interactions energy: -318.648 where: short stacking energy: -147.842 Base-Backbone interact. energy: -0.706 local terms energy: -165.493825 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -29.131 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: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -449.927821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.927821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.927821 (E_RNA) where: Base-Base interactions energy: -276.220 where: short stacking energy: -119.710 Base-Backbone interact. energy: 1.217 local terms energy: -174.924953 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -24.929 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: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -203.886545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.886545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.886545 (E_RNA) where: Base-Base interactions energy: -68.773 where: short stacking energy: -63.194 Base-Backbone interact. energy: -0.744 local terms energy: -134.368946 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: 3.873 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: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -215.813428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.813428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.813428 (E_RNA) where: Base-Base interactions energy: -107.374 where: short stacking energy: -56.524 Base-Backbone interact. energy: -0.832 local terms energy: -107.606656 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: 14.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -787.401008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.401008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.401008 (E_RNA) where: Base-Base interactions energy: -529.660 where: short stacking energy: -245.770 Base-Backbone interact. energy: -0.841 local terms energy: -256.900074 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -74.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -748.601316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.601316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.601316 (E_RNA) where: Base-Base interactions energy: -515.005 where: short stacking energy: -226.077 Base-Backbone interact. energy: -1.399 local terms energy: -232.197875 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -65.833 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: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -725.607692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.607692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.607692 (E_RNA) where: Base-Base interactions energy: -494.953 where: short stacking energy: -225.947 Base-Backbone interact. energy: -0.192 local terms energy: -230.463154 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -70.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -698.585489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.585489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.585489 (E_RNA) where: Base-Base interactions energy: -478.318 where: short stacking energy: -206.258 Base-Backbone interact. energy: -0.553 local terms energy: -219.714971 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -57.853 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: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -575.685394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.685394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.685394 (E_RNA) where: Base-Base interactions energy: -402.696 where: short stacking energy: -153.946 Base-Backbone interact. energy: -0.626 local terms energy: -172.363610 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -587.154704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.154704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.154704 (E_RNA) where: Base-Base interactions energy: -401.111 where: short stacking energy: -171.812 Base-Backbone interact. energy: -0.890 local terms energy: -185.153465 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -504.172366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.172366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.172366 (E_RNA) where: Base-Base interactions energy: -327.147 where: short stacking energy: -135.029 Base-Backbone interact. energy: -1.432 local terms energy: -175.594048 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -28.560 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: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -438.194029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.194029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.194029 (E_RNA) where: Base-Base interactions energy: -279.927 where: short stacking energy: -139.612 Base-Backbone interact. energy: -0.517 local terms energy: -157.750476 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -22.830 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: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -280.589064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.589064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.589064 (E_RNA) where: Base-Base interactions energy: -147.223 where: short stacking energy: -84.990 Base-Backbone interact. energy: -1.059 local terms energy: -132.307364 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -1.881 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: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -225.035847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.035847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.035847 (E_RNA) where: Base-Base interactions energy: -87.753 where: short stacking energy: -77.259 Base-Backbone interact. energy: -1.016 local terms energy: -136.266821 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -8.473 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: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -790.595045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.595045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.595045 (E_RNA) where: Base-Base interactions energy: -538.366 where: short stacking energy: -241.811 Base-Backbone interact. energy: -0.656 local terms energy: -251.572693 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -74.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -760.285767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.285767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.285767 (E_RNA) where: Base-Base interactions energy: -515.580 where: short stacking energy: -229.148 Base-Backbone interact. energy: 0.380 local terms energy: -245.086044 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -55.439 flat angles P-C4'-P energy: -34.345 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: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -691.445949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.445949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.445949 (E_RNA) where: Base-Base interactions energy: -460.273 where: short stacking energy: -207.888 Base-Backbone interact. energy: 1.279 local terms energy: -232.452357 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -52.770 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -66.959 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: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -692.464815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.464815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.464815 (E_RNA) where: Base-Base interactions energy: -476.286 where: short stacking energy: -211.377 Base-Backbone interact. energy: -0.332 local terms energy: -215.846733 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -59.512 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: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -609.003666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.003666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.003666 (E_RNA) where: Base-Base interactions energy: -406.901 where: short stacking energy: -174.370 Base-Backbone interact. energy: -1.113 local terms energy: -200.989731 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -46.283 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: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -622.352409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.352409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.352409 (E_RNA) where: Base-Base interactions energy: -405.660 where: short stacking energy: -179.638 Base-Backbone interact. energy: -1.231 local terms energy: -215.460969 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -47.236 flat angles P-C4'-P energy: -32.238 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: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -484.090477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.090477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.090477 (E_RNA) where: Base-Base interactions energy: -319.527 where: short stacking energy: -143.588 Base-Backbone interact. energy: -0.638 local terms energy: -163.925855 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -454.558405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.558405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.558405 (E_RNA) where: Base-Base interactions energy: -276.153 where: short stacking energy: -131.891 Base-Backbone interact. energy: -0.741 local terms energy: -177.664473 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -24.019 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: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -316.629737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.629737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.629737 (E_RNA) where: Base-Base interactions energy: -194.852 where: short stacking energy: -106.805 Base-Backbone interact. energy: -0.349 local terms energy: -121.429125 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -21.021 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: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -195.220932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.220932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.220932 (E_RNA) where: Base-Base interactions energy: -70.456 where: short stacking energy: -57.459 Base-Backbone interact. energy: 1.830 local terms energy: -126.595436 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: 4.128 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: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -770.717665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.717665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.717665 (E_RNA) where: Base-Base interactions energy: -516.961 where: short stacking energy: -222.700 Base-Backbone interact. energy: -0.268 local terms energy: -253.489191 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -71.649 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: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -773.934684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.934684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.934684 (E_RNA) where: Base-Base interactions energy: -535.272 where: short stacking energy: -245.842 Base-Backbone interact. energy: -0.407 local terms energy: -238.256116 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -75.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -712.261952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.261952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.261952 (E_RNA) where: Base-Base interactions energy: -476.475 where: short stacking energy: -216.729 Base-Backbone interact. energy: -1.734 local terms energy: -234.052381 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -65.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -681.192448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.192448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.192448 (E_RNA) where: Base-Base interactions energy: -463.743 where: short stacking energy: -194.950 Base-Backbone interact. energy: -3.220 local terms energy: -214.229148 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -29.202 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: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -626.775035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.775035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.775035 (E_RNA) where: Base-Base interactions energy: -427.059 where: short stacking energy: -169.449 Base-Backbone interact. energy: 2.132 local terms energy: -201.848030 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -47.970 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: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -583.208075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.208075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.208075 (E_RNA) where: Base-Base interactions energy: -390.326 where: short stacking energy: -173.740 Base-Backbone interact. energy: 2.199 local terms energy: -195.081195 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -45.218 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: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -479.332647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.332647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.332647 (E_RNA) where: Base-Base interactions energy: -298.032 where: short stacking energy: -143.533 Base-Backbone interact. energy: 0.823 local terms energy: -182.124466 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -24.063 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: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -446.703234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.703234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.703234 (E_RNA) where: Base-Base interactions energy: -276.927 where: short stacking energy: -124.244 Base-Backbone interact. energy: -1.481 local terms energy: -168.294776 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -20.494 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: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -335.782560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.782560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.782560 (E_RNA) where: Base-Base interactions energy: -190.604 where: short stacking energy: -109.274 Base-Backbone interact. energy: -1.575 local terms energy: -143.603499 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -9.524 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: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -195.044509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.044509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.044509 (E_RNA) where: Base-Base interactions energy: -53.933 where: short stacking energy: -51.643 Base-Backbone interact. energy: -1.049 local terms energy: -140.062091 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: 3.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -760.546699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.546699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.546699 (E_RNA) where: Base-Base interactions energy: -522.637 where: short stacking energy: -237.914 Base-Backbone interact. energy: -0.488 local terms energy: -237.422608 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -63.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -757.626207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.626207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.626207 (E_RNA) where: Base-Base interactions energy: -520.216 where: short stacking energy: -224.688 Base-Backbone interact. energy: -1.119 local terms energy: -236.291491 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -69.799 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: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -718.322960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.322960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.322960 (E_RNA) where: Base-Base interactions energy: -485.598 where: short stacking energy: -218.937 Base-Backbone interact. energy: -0.782 local terms energy: -231.942997 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -67.053 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: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -675.180615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.180615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.180615 (E_RNA) where: Base-Base interactions energy: -452.326 where: short stacking energy: -194.143 Base-Backbone interact. energy: -2.227 local terms energy: -220.628223 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -52.240 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -60.341 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: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -607.878988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.878988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.878988 (E_RNA) where: Base-Base interactions energy: -416.413 where: short stacking energy: -183.352 Base-Backbone interact. energy: 1.108 local terms energy: -192.573942 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -47.876 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: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -574.386151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.386151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.386151 (E_RNA) where: Base-Base interactions energy: -384.065 where: short stacking energy: -169.455 Base-Backbone interact. energy: -0.870 local terms energy: -189.450821 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -40.512 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: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -492.755819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.755819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.755819 (E_RNA) where: Base-Base interactions energy: -318.157 where: short stacking energy: -140.183 Base-Backbone interact. energy: 4.595 local terms energy: -179.193596 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -32.200 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: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -390.620044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.620044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.620044 (E_RNA) where: Base-Base interactions energy: -237.957 where: short stacking energy: -105.519 Base-Backbone interact. energy: -1.368 local terms energy: -151.295864 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -9.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -342.253070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.253070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.253070 (E_RNA) where: Base-Base interactions energy: -205.969 where: short stacking energy: -95.673 Base-Backbone interact. energy: 0.020 local terms energy: -136.303743 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -1.466 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: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -213.091829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.091829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.091829 (E_RNA) where: Base-Base interactions energy: -82.328 where: short stacking energy: -72.899 Base-Backbone interact. energy: -0.374 local terms energy: -130.390232 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -20.576 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: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -762.638079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.638079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.638079 (E_RNA) where: Base-Base interactions energy: -522.016 where: short stacking energy: -226.603 Base-Backbone interact. energy: -0.959 local terms energy: -239.662303 where: bonds (distance) C4'-P energy: -53.817 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -59.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -777.186070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.186070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.186070 (E_RNA) where: Base-Base interactions energy: -529.352 where: short stacking energy: -228.056 Base-Backbone interact. energy: -2.496 local terms energy: -245.338092 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -51.255 flat angles P-C4'-P energy: -28.598 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: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -722.290781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.290781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.290781 (E_RNA) where: Base-Base interactions energy: -475.456 where: short stacking energy: -221.877 Base-Backbone interact. energy: -0.773 local terms energy: -246.062292 where: bonds (distance) C4'-P energy: -49.353 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -51.055 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -67.004 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: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -624.190267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.190267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.190267 (E_RNA) where: Base-Base interactions energy: -417.610 where: short stacking energy: -174.884 Base-Backbone interact. energy: -0.327 local terms energy: -206.253229 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -52.842 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: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -620.238098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.238098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.238098 (E_RNA) where: Base-Base interactions energy: -417.158 where: short stacking energy: -191.162 Base-Backbone interact. energy: -0.579 local terms energy: -202.502053 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -55.887 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: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -579.836373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.836373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.836373 (E_RNA) where: Base-Base interactions energy: -378.513 where: short stacking energy: -171.080 Base-Backbone interact. energy: -1.167 local terms energy: -200.155655 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -41.670 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: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -533.326961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.326961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.326961 (E_RNA) where: Base-Base interactions energy: -345.720 where: short stacking energy: -168.949 Base-Backbone interact. energy: -1.348 local terms energy: -186.258889 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -50.697 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: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -401.346023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.346023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.346023 (E_RNA) where: Base-Base interactions energy: -249.349 where: short stacking energy: -119.987 Base-Backbone interact. energy: 2.534 local terms energy: -154.530371 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -20.323 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: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -351.529122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.529122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.529122 (E_RNA) where: Base-Base interactions energy: -210.555 where: short stacking energy: -86.358 Base-Backbone interact. energy: 0.179 local terms energy: -141.153604 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -6.665 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: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -198.162791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.162791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.162791 (E_RNA) where: Base-Base interactions energy: -52.548 where: short stacking energy: -50.256 Base-Backbone interact. energy: -1.552 local terms energy: -144.063342 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: 4.455 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: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -784.245147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.245147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.245147 (E_RNA) where: Base-Base interactions energy: -535.029 where: short stacking energy: -234.000 Base-Backbone interact. energy: -1.002 local terms energy: -248.214176 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -55.377 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -69.993 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: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -769.991701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.991701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.991701 (E_RNA) where: Base-Base interactions energy: -517.704 where: short stacking energy: -238.695 Base-Backbone interact. energy: -0.732 local terms energy: -251.555469 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -56.141 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -75.094 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: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -709.449986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.449986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.449986 (E_RNA) where: Base-Base interactions energy: -463.570 where: short stacking energy: -200.314 Base-Backbone interact. energy: -0.627 local terms energy: -245.253191 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -69.915 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: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -650.522780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.522780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.522780 (E_RNA) where: Base-Base interactions energy: -422.462 where: short stacking energy: -203.270 Base-Backbone interact. energy: -0.034 local terms energy: -228.026728 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -33.395 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: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -606.693071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.693071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.693071 (E_RNA) where: Base-Base interactions energy: -400.215 where: short stacking energy: -178.076 Base-Backbone interact. energy: -1.091 local terms energy: -205.387836 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -45.619 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: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -576.762168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.762168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.762168 (E_RNA) where: Base-Base interactions energy: -389.124 where: short stacking energy: -172.178 Base-Backbone interact. energy: -1.551 local terms energy: -186.087298 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -42.712 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: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -523.691807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.691807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.691807 (E_RNA) where: Base-Base interactions energy: -330.236 where: short stacking energy: -154.193 Base-Backbone interact. energy: -1.602 local terms energy: -191.853191 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -41.108 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: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -412.390319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.390319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.390319 (E_RNA) where: Base-Base interactions energy: -237.195 where: short stacking energy: -119.105 Base-Backbone interact. energy: -0.782 local terms energy: -174.413230 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -23.886 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: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -332.016615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.016615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.016615 (E_RNA) where: Base-Base interactions energy: -188.932 where: short stacking energy: -94.415 Base-Backbone interact. energy: 4.372 local terms energy: -147.456882 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -9.477 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: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -201.277963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.277963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.277963 (E_RNA) where: Base-Base interactions energy: -83.790 where: short stacking energy: -68.610 Base-Backbone interact. energy: -1.319 local terms energy: -116.169115 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -3.320 tors. eta vs tors. theta energy: -4.665 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: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -789.015561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.015561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.015561 (E_RNA) where: Base-Base interactions energy: -527.054 where: short stacking energy: -231.988 Base-Backbone interact. energy: -1.244 local terms energy: -260.717725 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -54.876 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -38.616 tors. eta vs tors. theta energy: -73.362 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: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -776.663290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.663290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.663290 (E_RNA) where: Base-Base interactions energy: -521.399 where: short stacking energy: -230.631 Base-Backbone interact. energy: -1.973 local terms energy: -253.291622 where: bonds (distance) C4'-P energy: -51.294 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -70.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -692.303875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.303875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.303875 (E_RNA) where: Base-Base interactions energy: -461.938 where: short stacking energy: -209.495 Base-Backbone interact. energy: -0.974 local terms energy: -229.391779 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -65.947 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: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -651.420356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.420356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.420356 (E_RNA) where: Base-Base interactions energy: -429.578 where: short stacking energy: -199.063 Base-Backbone interact. energy: -1.568 local terms energy: -220.274321 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -57.710 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: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -591.727957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.727957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.727957 (E_RNA) where: Base-Base interactions energy: -385.935 where: short stacking energy: -171.141 Base-Backbone interact. energy: -0.416 local terms energy: -205.377125 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -564.678167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.678167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.678167 (E_RNA) where: Base-Base interactions energy: -369.811 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.859 local terms energy: -194.008342 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -486.563225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.563225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.563225 (E_RNA) where: Base-Base interactions energy: -295.343 where: short stacking energy: -137.888 Base-Backbone interact. energy: -0.538 local terms energy: -190.682068 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -35.033 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: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -406.794069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.794069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.794069 (E_RNA) where: Base-Base interactions energy: -231.911 where: short stacking energy: -110.016 Base-Backbone interact. energy: 2.397 local terms energy: -177.280773 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -16.706 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: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -304.719541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.719541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.719541 (E_RNA) where: Base-Base interactions energy: -162.719 where: short stacking energy: -99.446 Base-Backbone interact. energy: -0.818 local terms energy: -141.181788 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -15.821 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: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -194.559203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.559203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.559203 (E_RNA) where: Base-Base interactions energy: -74.594 where: short stacking energy: -70.140 Base-Backbone interact. energy: 2.826 local terms energy: -122.791113 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: 1.381 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: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -779.204009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.204009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.204009 (E_RNA) where: Base-Base interactions energy: -525.182 where: short stacking energy: -236.727 Base-Backbone interact. energy: -2.449 local terms energy: -251.573004 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -74.604 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: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -761.292441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.292441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.292441 (E_RNA) where: Base-Base interactions energy: -532.357 where: short stacking energy: -235.061 Base-Backbone interact. energy: -0.026 local terms energy: -228.910025 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -67.503 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: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -707.846636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.846636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.846636 (E_RNA) where: Base-Base interactions energy: -482.428 where: short stacking energy: -224.683 Base-Backbone interact. energy: -0.043 local terms energy: -225.375013 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -67.929 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: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -649.186208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.186208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.186208 (E_RNA) where: Base-Base interactions energy: -429.982 where: short stacking energy: -190.556 Base-Backbone interact. energy: 0.182 local terms energy: -219.386295 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -56.469 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: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -605.578117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.578117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.578117 (E_RNA) where: Base-Base interactions energy: -406.402 where: short stacking energy: -182.205 Base-Backbone interact. energy: -0.096 local terms energy: -199.079751 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -47.344 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -43.708 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: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -554.131212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.131212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.131212 (E_RNA) where: Base-Base interactions energy: -359.000 where: short stacking energy: -155.083 Base-Backbone interact. energy: -1.142 local terms energy: -193.989527 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -39.857 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: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -509.814562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.814562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.814562 (E_RNA) where: Base-Base interactions energy: -321.644 where: short stacking energy: -180.345 Base-Backbone interact. energy: -1.030 local terms energy: -187.140371 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -42.558 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: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -427.371546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.371546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.371546 (E_RNA) where: Base-Base interactions energy: -267.982 where: short stacking energy: -135.385 Base-Backbone interact. energy: -0.507 local terms energy: -158.882142 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -20.701 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: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -292.731727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.731727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.731727 (E_RNA) where: Base-Base interactions energy: -144.866 where: short stacking energy: -71.826 Base-Backbone interact. energy: -0.915 local terms energy: -146.950875 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -202.921841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.921841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.921841 (E_RNA) where: Base-Base interactions energy: -66.087 where: short stacking energy: -57.102 Base-Backbone interact. energy: -0.220 local terms energy: -136.614397 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -5.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -769.016444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.016444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.016444 (E_RNA) where: Base-Base interactions energy: -521.033 where: short stacking energy: -235.505 Base-Backbone interact. energy: -2.582 local terms energy: -245.402023 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -70.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -776.419343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.419343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.419343 (E_RNA) where: Base-Base interactions energy: -520.951 where: short stacking energy: -243.442 Base-Backbone interact. energy: -0.065 local terms energy: -255.403679 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -79.486 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: 294 Temperature: 1.000000 Total energy: -721.343728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.343728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.343728 (E_RNA) where: Base-Base interactions energy: -478.057 where: short stacking energy: -232.785 Base-Backbone interact. energy: 0.809 local terms energy: -244.095287 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -76.822 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: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -642.154717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.154717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.154717 (E_RNA) where: Base-Base interactions energy: -419.496 where: short stacking energy: -188.495 Base-Backbone interact. energy: 0.528 local terms energy: -223.186491 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -55.102 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: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -621.216385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.216385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.216385 (E_RNA) where: Base-Base interactions energy: -409.582 where: short stacking energy: -195.304 Base-Backbone interact. energy: -1.054 local terms energy: -210.580696 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -557.073877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.073877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.073877 (E_RNA) where: Base-Base interactions energy: -367.583 where: short stacking energy: -157.637 Base-Backbone interact. energy: -1.456 local terms energy: -188.034421 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -24.851 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: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -494.367200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.367200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.367200 (E_RNA) where: Base-Base interactions energy: -315.468 where: short stacking energy: -155.482 Base-Backbone interact. energy: -0.523 local terms energy: -178.376116 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -38.183 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: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -373.005847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.005847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.005847 (E_RNA) where: Base-Base interactions energy: -217.572 where: short stacking energy: -97.970 Base-Backbone interact. energy: -0.318 local terms energy: -155.116323 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -16.381 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: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -272.884999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.884999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.884999 (E_RNA) where: Base-Base interactions energy: -136.114 where: short stacking energy: -90.148 Base-Backbone interact. energy: -0.552 local terms energy: -136.219636 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -8.707 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: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -227.067587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.067587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.067587 (E_RNA) where: Base-Base interactions energy: -112.227 where: short stacking energy: -68.020 Base-Backbone interact. energy: -0.976 local terms energy: -113.865015 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: 1.023 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: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -781.391674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.391674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.391674 (E_RNA) where: Base-Base interactions energy: -533.761 where: short stacking energy: -246.722 Base-Backbone interact. energy: -0.104 local terms energy: -247.526224 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -71.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -747.728736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.728736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.728736 (E_RNA) where: Base-Base interactions energy: -496.596 where: short stacking energy: -250.288 Base-Backbone interact. energy: -0.099 local terms energy: -251.034579 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -40.993 tors. eta vs tors. theta energy: -77.582 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: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -764.546545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.546545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.546545 (E_RNA) where: Base-Base interactions energy: -524.182 where: short stacking energy: -238.570 Base-Backbone interact. energy: -1.224 local terms energy: -239.140687 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -75.522 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: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -677.438571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.438571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.438571 (E_RNA) where: Base-Base interactions energy: -450.508 where: short stacking energy: -209.119 Base-Backbone interact. energy: -0.131 local terms energy: -226.799989 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -59.767 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: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -631.988808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.988808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.988808 (E_RNA) where: Base-Base interactions energy: -417.349 where: short stacking energy: -185.409 Base-Backbone interact. energy: -2.402 local terms energy: -212.238085 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -24.952 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: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -555.194388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.194388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.194388 (E_RNA) where: Base-Base interactions energy: -373.258 where: short stacking energy: -144.601 Base-Backbone interact. energy: -1.571 local terms energy: -180.365489 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -34.087 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: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -504.398268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.398268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.398268 (E_RNA) where: Base-Base interactions energy: -323.030 where: short stacking energy: -148.788 Base-Backbone interact. energy: 2.803 local terms energy: -184.171893 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -390.110481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.110481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.110481 (E_RNA) where: Base-Base interactions energy: -222.336 where: short stacking energy: -94.275 Base-Backbone interact. energy: -0.370 local terms energy: -167.403954 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -12.991 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: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -281.424344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.424344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.424344 (E_RNA) where: Base-Base interactions energy: -144.049 where: short stacking energy: -96.105 Base-Backbone interact. energy: 6.352 local terms energy: -143.727308 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -8.355 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: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -208.202155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.202155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.202155 (E_RNA) where: Base-Base interactions energy: -91.705 where: short stacking energy: -62.674 Base-Backbone interact. energy: -0.692 local terms energy: -115.805436 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: 17.953 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: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -753.058062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.058062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.058062 (E_RNA) where: Base-Base interactions energy: -498.308 where: short stacking energy: -232.311 Base-Backbone interact. energy: -0.089 local terms energy: -254.660630 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -76.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -771.226486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.226486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.226486 (E_RNA) where: Base-Base interactions energy: -521.276 where: short stacking energy: -226.978 Base-Backbone interact. energy: -1.947 local terms energy: -248.003536 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -67.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -754.486317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.486317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.486317 (E_RNA) where: Base-Base interactions energy: -508.577 where: short stacking energy: -228.180 Base-Backbone interact. energy: -0.647 local terms energy: -245.262234 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -72.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -693.998712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.998712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.998712 (E_RNA) where: Base-Base interactions energy: -474.938 where: short stacking energy: -212.081 Base-Backbone interact. energy: 2.275 local terms energy: -221.335741 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -60.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -624.210498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.210498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.210498 (E_RNA) where: Base-Base interactions energy: -421.704 where: short stacking energy: -185.251 Base-Backbone interact. energy: 0.244 local terms energy: -202.750988 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -50.851 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: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -591.774046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.774046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.774046 (E_RNA) where: Base-Base interactions energy: -404.362 where: short stacking energy: -168.138 Base-Backbone interact. energy: -1.060 local terms energy: -186.351953 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -39.136 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: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -483.834201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.834201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.834201 (E_RNA) where: Base-Base interactions energy: -292.264 where: short stacking energy: -141.219 Base-Backbone interact. energy: -0.454 local terms energy: -191.116644 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -34.682 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: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -353.069224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.069224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.069224 (E_RNA) where: Base-Base interactions energy: -213.399 where: short stacking energy: -99.465 Base-Backbone interact. energy: -0.597 local terms energy: -139.073613 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -8.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -296.863279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.863279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.863279 (E_RNA) where: Base-Base interactions energy: -166.914 where: short stacking energy: -86.042 Base-Backbone interact. energy: 1.343 local terms energy: -131.292056 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -1.706 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: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -244.528674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.528674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.528674 (E_RNA) where: Base-Base interactions energy: -125.435 where: short stacking energy: -74.198 Base-Backbone interact. energy: -1.239 local terms energy: -117.854587 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: 7.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -738.317811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.317811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.317811 (E_RNA) where: Base-Base interactions energy: -496.198 where: short stacking energy: -213.238 Base-Backbone interact. energy: -1.188 local terms energy: -240.932463 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -51.230 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -66.050 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: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -758.335633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.335633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.335633 (E_RNA) where: Base-Base interactions energy: -520.122 where: short stacking energy: -237.102 Base-Backbone interact. energy: -0.479 local terms energy: -237.734823 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -73.039 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: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -748.368432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.368432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.368432 (E_RNA) where: Base-Base interactions energy: -506.653 where: short stacking energy: -230.923 Base-Backbone interact. energy: -2.490 local terms energy: -239.225550 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -71.659 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: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -666.839214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.839214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.839214 (E_RNA) where: Base-Base interactions energy: -444.391 where: short stacking energy: -200.847 Base-Backbone interact. energy: 0.444 local terms energy: -222.892445 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -56.140 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -55.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -605.321701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.321701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.321701 (E_RNA) where: Base-Base interactions energy: -400.186 where: short stacking energy: -170.022 Base-Backbone interact. energy: -0.050 local terms energy: -205.085931 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -589.219056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.219056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.219056 (E_RNA) where: Base-Base interactions energy: -394.735 where: short stacking energy: -181.256 Base-Backbone interact. energy: -1.211 local terms energy: -193.272987 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -491.830916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.830916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.830916 (E_RNA) where: Base-Base interactions energy: -312.790 where: short stacking energy: -155.273 Base-Backbone interact. energy: -1.395 local terms energy: -177.645892 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -28.072 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: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -300.735515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.735515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.735515 (E_RNA) where: Base-Base interactions energy: -162.502 where: short stacking energy: -84.372 Base-Backbone interact. energy: -0.797 local terms energy: -137.435837 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -7.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -276.818795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.818795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.818795 (E_RNA) where: Base-Base interactions energy: -138.463 where: short stacking energy: -93.707 Base-Backbone interact. energy: -0.485 local terms energy: -137.870665 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -15.236 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: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -246.505997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.505997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.505997 (E_RNA) where: Base-Base interactions energy: -105.864 where: short stacking energy: -71.704 Base-Backbone interact. energy: -0.462 local terms energy: -140.179762 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -9.539 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: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -785.263495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.263495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.263495 (E_RNA) where: Base-Base interactions energy: -535.633 where: short stacking energy: -236.547 Base-Backbone interact. energy: -0.597 local terms energy: -249.033442 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -53.965 flat angles P-C4'-P energy: -37.407 tors. eta vs tors. theta energy: -69.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -751.338022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.338022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.338022 (E_RNA) where: Base-Base interactions energy: -496.860 where: short stacking energy: -242.564 Base-Backbone interact. energy: -1.543 local terms energy: -252.935254 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -74.380 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: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -739.625932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.625932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.625932 (E_RNA) where: Base-Base interactions energy: -495.961 where: short stacking energy: -217.260 Base-Backbone interact. energy: -2.041 local terms energy: -241.623507 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -67.407 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: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -641.613808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.613808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.613808 (E_RNA) where: Base-Base interactions energy: -435.665 where: short stacking energy: -197.653 Base-Backbone interact. energy: -0.245 local terms energy: -205.704007 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -600.635546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.635546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.635546 (E_RNA) where: Base-Base interactions energy: -397.979 where: short stacking energy: -165.482 Base-Backbone interact. energy: -2.182 local terms energy: -200.474322 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -590.669084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.669084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.669084 (E_RNA) where: Base-Base interactions energy: -394.596 where: short stacking energy: -171.577 Base-Backbone interact. energy: -1.410 local terms energy: -194.662917 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -494.759287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.759287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.759287 (E_RNA) where: Base-Base interactions energy: -319.587 where: short stacking energy: -154.663 Base-Backbone interact. energy: -0.307 local terms energy: -174.865490 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -36.588 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: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -275.299712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.299712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.299712 (E_RNA) where: Base-Base interactions energy: -134.239 where: short stacking energy: -91.228 Base-Backbone interact. energy: -0.320 local terms energy: -140.740182 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -9.462 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: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -222.796721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.796721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.796721 (E_RNA) where: Base-Base interactions energy: -91.556 where: short stacking energy: -65.405 Base-Backbone interact. energy: -0.781 local terms energy: -130.459692 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -2.701 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: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -262.099719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.099719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.099719 (E_RNA) where: Base-Base interactions energy: -124.752 where: short stacking energy: -80.521 Base-Backbone interact. energy: -2.799 local terms energy: -134.548165 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: 4.673 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: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -789.346581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.346581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.346581 (E_RNA) where: Base-Base interactions energy: -539.800 where: short stacking energy: -259.455 Base-Backbone interact. energy: -0.259 local terms energy: -249.288283 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -76.825 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: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -766.136719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.136719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.136719 (E_RNA) where: Base-Base interactions energy: -519.617 where: short stacking energy: -235.669 Base-Backbone interact. energy: -1.767 local terms energy: -244.752460 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -73.956 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: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -731.643661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.643661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.643661 (E_RNA) where: Base-Base interactions energy: -490.363 where: short stacking energy: -222.739 Base-Backbone interact. energy: -0.779 local terms energy: -240.502023 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -51.791 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -66.866 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: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -667.854743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.854743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.854743 (E_RNA) where: Base-Base interactions energy: -442.726 where: short stacking energy: -202.035 Base-Backbone interact. energy: 0.180 local terms energy: -225.308639 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -55.642 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: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -621.879854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.879854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.879854 (E_RNA) where: Base-Base interactions energy: -431.558 where: short stacking energy: -159.088 Base-Backbone interact. energy: 0.113 local terms energy: -190.434819 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -612.087041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.087041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.087041 (E_RNA) where: Base-Base interactions energy: -409.962 where: short stacking energy: -194.840 Base-Backbone interact. energy: -0.951 local terms energy: -201.174361 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -52.855 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: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -475.863925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.863925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.863925 (E_RNA) where: Base-Base interactions energy: -300.773 where: short stacking energy: -155.046 Base-Backbone interact. energy: -1.426 local terms energy: -173.664876 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -42.372 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: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -310.174024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.174024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.174024 (E_RNA) where: Base-Base interactions energy: -160.605 where: short stacking energy: -72.936 Base-Backbone interact. energy: 0.665 local terms energy: -150.234373 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: 4.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -232.240791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.240791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.240791 (E_RNA) where: Base-Base interactions energy: -112.694 where: short stacking energy: -64.745 Base-Backbone interact. energy: -2.122 local terms energy: -117.425243 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -0.147 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: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -271.611337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.611337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.611337 (E_RNA) where: Base-Base interactions energy: -156.747 where: short stacking energy: -96.570 Base-Backbone interact. energy: -0.243 local terms energy: -114.621818 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -2.008 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: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -787.977929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.977929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.977929 (E_RNA) where: Base-Base interactions energy: -538.541 where: short stacking energy: -263.183 Base-Backbone interact. energy: -0.591 local terms energy: -248.845833 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -75.313 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: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -757.354605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.354605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.354605 (E_RNA) where: Base-Base interactions energy: -501.418 where: short stacking energy: -224.689 Base-Backbone interact. energy: -0.439 local terms energy: -255.497701 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -73.046 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: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -662.382279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.382279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.382279 (E_RNA) where: Base-Base interactions energy: -452.603 where: short stacking energy: -198.293 Base-Backbone interact. energy: -1.051 local terms energy: -208.727985 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -51.869 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: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -686.187152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.187152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.187152 (E_RNA) where: Base-Base interactions energy: -446.131 where: short stacking energy: -221.727 Base-Backbone interact. energy: -0.525 local terms energy: -239.531502 where: bonds (distance) C4'-P energy: -50.144 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -60.412 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: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -660.820616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.820616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.820616 (E_RNA) where: Base-Base interactions energy: -452.123 where: short stacking energy: -186.924 Base-Backbone interact. energy: -1.438 local terms energy: -207.258970 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -35.425 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: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -582.986868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.986868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.986868 (E_RNA) where: Base-Base interactions energy: -398.350 where: short stacking energy: -148.977 Base-Backbone interact. energy: -1.264 local terms energy: -183.373568 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -35.085 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: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -484.543999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.543999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.543999 (E_RNA) where: Base-Base interactions energy: -307.013 where: short stacking energy: -138.891 Base-Backbone interact. energy: -0.945 local terms energy: -176.586139 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -34.110 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: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -237.716126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.716126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.716126 (E_RNA) where: Base-Base interactions energy: -106.743 where: short stacking energy: -81.944 Base-Backbone interact. energy: -1.326 local terms energy: -129.647250 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: 0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -303.683640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.683640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.683640 (E_RNA) where: Base-Base interactions energy: -162.757 where: short stacking energy: -92.345 Base-Backbone interact. energy: -1.098 local terms energy: -139.828468 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: 0.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -216.573917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.573917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.573917 (E_RNA) where: Base-Base interactions energy: -81.837 where: short stacking energy: -67.221 Base-Backbone interact. energy: -0.552 local terms energy: -134.185574 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -10.819 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: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -788.254239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.254239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.254239 (E_RNA) where: Base-Base interactions energy: -536.771 where: short stacking energy: -247.395 Base-Backbone interact. energy: -1.479 local terms energy: -250.003594 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -72.135 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: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -758.262027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.262027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.262027 (E_RNA) where: Base-Base interactions energy: -501.177 where: short stacking energy: -227.822 Base-Backbone interact. energy: -0.883 local terms energy: -256.202356 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -40.620 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: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -673.507080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.507080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.507080 (E_RNA) where: Base-Base interactions energy: -461.812 where: short stacking energy: -206.872 Base-Backbone interact. energy: -1.908 local terms energy: -209.787385 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -28.708 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: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -705.177195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.177195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.177195 (E_RNA) where: Base-Base interactions energy: -486.313 where: short stacking energy: -228.506 Base-Backbone interact. energy: -0.250 local terms energy: -218.613395 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -64.283 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: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -640.681910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.681910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.681910 (E_RNA) where: Base-Base interactions energy: -423.616 where: short stacking energy: -196.136 Base-Backbone interact. energy: 1.317 local terms energy: -218.383088 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -56.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -592.916028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.916028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.916028 (E_RNA) where: Base-Base interactions energy: -404.640 where: short stacking energy: -170.453 Base-Backbone interact. energy: -1.236 local terms energy: -187.040306 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -52.745 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: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -502.867216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.867216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.867216 (E_RNA) where: Base-Base interactions energy: -326.308 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.408 local terms energy: -176.151554 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -37.976 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: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -221.914845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.914845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.914845 (E_RNA) where: Base-Base interactions energy: -87.326 where: short stacking energy: -68.225 Base-Backbone interact. energy: -0.992 local terms energy: -133.596664 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -3.134 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: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -217.338212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.338212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.338212 (E_RNA) where: Base-Base interactions energy: -95.020 where: short stacking energy: -58.177 Base-Backbone interact. energy: -0.080 local terms energy: -122.238383 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -219.643824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.643824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.643824 (E_RNA) where: Base-Base interactions energy: -81.910 where: short stacking energy: -57.981 Base-Backbone interact. energy: -0.756 local terms energy: -136.978199 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -4.258 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: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -786.386853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.386853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.386853 (E_RNA) where: Base-Base interactions energy: -536.705 where: short stacking energy: -234.011 Base-Backbone interact. energy: -1.544 local terms energy: -248.137639 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -70.734 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: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -738.943104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.943104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.943104 (E_RNA) where: Base-Base interactions energy: -500.607 where: short stacking energy: -211.898 Base-Backbone interact. energy: -0.125 local terms energy: -238.211205 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -48.219 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -65.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -734.339831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.339831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.339831 (E_RNA) where: Base-Base interactions energy: -496.418 where: short stacking energy: -237.249 Base-Backbone interact. energy: -1.311 local terms energy: -236.611337 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -67.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -665.063836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.063836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.063836 (E_RNA) where: Base-Base interactions energy: -460.410 where: short stacking energy: -195.756 Base-Backbone interact. energy: -1.386 local terms energy: -203.268443 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -52.762 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: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -623.571760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.571760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.571760 (E_RNA) where: Base-Base interactions energy: -427.084 where: short stacking energy: -185.814 Base-Backbone interact. energy: -0.786 local terms energy: -195.701858 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -43.120 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: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -593.457754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.457754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.457754 (E_RNA) where: Base-Base interactions energy: -402.373 where: short stacking energy: -168.629 Base-Backbone interact. energy: -1.054 local terms energy: -190.030300 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -45.716 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: 302 Temperature: 1.200000 Total energy: -488.948299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.948299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.948299 (E_RNA) where: Base-Base interactions energy: -315.206 where: short stacking energy: -148.085 Base-Backbone interact. energy: -0.930 local terms energy: -172.812547 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -30.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -228.006270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.006270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.006270 (E_RNA) where: Base-Base interactions energy: -93.388 where: short stacking energy: -72.564 Base-Backbone interact. energy: -1.162 local terms energy: -133.456816 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: 3.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -243.386259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.386259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.386259 (E_RNA) where: Base-Base interactions energy: -103.157 where: short stacking energy: -73.297 Base-Backbone interact. energy: 0.764 local terms energy: -140.993456 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -225.032204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.032204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.032204 (E_RNA) where: Base-Base interactions energy: -93.673 where: short stacking energy: -73.618 Base-Backbone interact. energy: 1.865 local terms energy: -133.224286 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -9.938 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: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -773.417886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.417886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.417886 (E_RNA) where: Base-Base interactions energy: -526.745 where: short stacking energy: -244.615 Base-Backbone interact. energy: -1.574 local terms energy: -245.099174 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -70.336 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: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -739.573566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.573566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.573566 (E_RNA) where: Base-Base interactions energy: -496.767 where: short stacking energy: -227.079 Base-Backbone interact. energy: -0.817 local terms energy: -241.989225 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -72.523 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: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -740.043102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.043102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.043102 (E_RNA) where: Base-Base interactions energy: -495.068 where: short stacking energy: -231.060 Base-Backbone interact. energy: -0.694 local terms energy: -244.281056 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -54.231 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -71.993 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: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -669.715869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.715869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.715869 (E_RNA) where: Base-Base interactions energy: -445.381 where: short stacking energy: -182.610 Base-Backbone interact. energy: -0.716 local terms energy: -223.618947 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -50.538 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: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -623.354051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.354051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.354051 (E_RNA) where: Base-Base interactions energy: -432.427 where: short stacking energy: -182.170 Base-Backbone interact. energy: -1.195 local terms energy: -189.731442 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -613.010391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.010391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.010391 (E_RNA) where: Base-Base interactions energy: -415.493 where: short stacking energy: -186.535 Base-Backbone interact. energy: -1.622 local terms energy: -195.896113 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -50.309 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: 303 Temperature: 1.200000 Total energy: -502.083340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.083340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.083340 (E_RNA) where: Base-Base interactions energy: -320.416 where: short stacking energy: -142.039 Base-Backbone interact. energy: -1.508 local terms energy: -180.158354 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -34.068 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: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -300.976061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.976061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.976061 (E_RNA) where: Base-Base interactions energy: -154.257 where: short stacking energy: -97.166 Base-Backbone interact. energy: -0.267 local terms energy: -146.451933 where: bonds (distance) C4'-P energy: -42.766 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -240.844589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.844589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.844589 (E_RNA) where: Base-Base interactions energy: -81.920 where: short stacking energy: -73.077 Base-Backbone interact. energy: -0.936 local terms energy: -157.987834 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -4.869 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: 303 Temperature: 1.350000 Total energy: -198.981225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.981225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.981225 (E_RNA) where: Base-Base interactions energy: -79.556 where: short stacking energy: -60.875 Base-Backbone interact. energy: -0.802 local terms energy: -118.623474 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: 0.266 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: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -774.214048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.214048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.214048 (E_RNA) where: Base-Base interactions energy: -522.981 where: short stacking energy: -231.212 Base-Backbone interact. energy: -1.654 local terms energy: -249.579236 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -44.335 tors. eta vs tors. theta energy: -63.716 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: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -761.250321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.250321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.250321 (E_RNA) where: Base-Base interactions energy: -512.567 where: short stacking energy: -241.216 Base-Backbone interact. energy: -0.917 local terms energy: -247.766089 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -72.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -726.585200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.585200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.585200 (E_RNA) where: Base-Base interactions energy: -493.179 where: short stacking energy: -227.066 Base-Backbone interact. energy: -0.161 local terms energy: -233.244916 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -62.623 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: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -667.204761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.204761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.204761 (E_RNA) where: Base-Base interactions energy: -457.218 where: short stacking energy: -185.534 Base-Backbone interact. energy: -0.145 local terms energy: -209.841853 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -51.221 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: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -607.275724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.275724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.275724 (E_RNA) where: Base-Base interactions energy: -414.787 where: short stacking energy: -186.194 Base-Backbone interact. energy: -0.576 local terms energy: -191.913292 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -47.520 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: 304 Temperature: 1.150000 Total energy: -588.331960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.331960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.331960 (E_RNA) where: Base-Base interactions energy: -376.481 where: short stacking energy: -165.785 Base-Backbone interact. energy: -2.199 local terms energy: -209.651924 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -518.529746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.529746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.529746 (E_RNA) where: Base-Base interactions energy: -338.709 where: short stacking energy: -151.376 Base-Backbone interact. energy: -0.877 local terms energy: -178.943408 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -30.866 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: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -285.725660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.725660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.725660 (E_RNA) where: Base-Base interactions energy: -138.779 where: short stacking energy: -79.342 Base-Backbone interact. energy: 0.597 local terms energy: -147.544125 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: 3.107 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: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -210.327096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.327096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.327096 (E_RNA) where: Base-Base interactions energy: -81.215 where: short stacking energy: -77.273 Base-Backbone interact. energy: -0.431 local terms energy: -128.681690 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -5.155 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: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -204.424554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.424554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.424554 (E_RNA) where: Base-Base interactions energy: -65.663 where: short stacking energy: -63.062 Base-Backbone interact. energy: 3.506 local terms energy: -142.268117 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: 4.069 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: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -763.369110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.369110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.369110 (E_RNA) where: Base-Base interactions energy: -523.870 where: short stacking energy: -228.339 Base-Backbone interact. energy: -0.734 local terms energy: -238.764689 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -64.373 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: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -759.835576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.835576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.835576 (E_RNA) where: Base-Base interactions energy: -509.179 where: short stacking energy: -220.203 Base-Backbone interact. energy: -1.497 local terms energy: -249.160032 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -52.984 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -69.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -698.875722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.875722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.875722 (E_RNA) where: Base-Base interactions energy: -478.015 where: short stacking energy: -218.039 Base-Backbone interact. energy: -1.435 local terms energy: -219.425307 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -60.982 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: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -665.240743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.240743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.240743 (E_RNA) where: Base-Base interactions energy: -450.919 where: short stacking energy: -199.077 Base-Backbone interact. energy: -1.121 local terms energy: -213.200592 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -51.236 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: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -616.974208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.974208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.974208 (E_RNA) where: Base-Base interactions energy: -404.232 where: short stacking energy: -188.474 Base-Backbone interact. energy: -1.179 local terms energy: -211.563180 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -52.223 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: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -628.951076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.951076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.951076 (E_RNA) where: Base-Base interactions energy: -417.234 where: short stacking energy: -182.092 Base-Backbone interact. energy: -0.259 local terms energy: -211.457899 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -500.085045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.085045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.085045 (E_RNA) where: Base-Base interactions energy: -310.827 where: short stacking energy: -150.204 Base-Backbone interact. energy: -0.988 local terms energy: -188.270210 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -32.701 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: 305 Temperature: 1.250000 Total energy: -234.421847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.421847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.421847 (E_RNA) where: Base-Base interactions energy: -94.666 where: short stacking energy: -76.402 Base-Backbone interact. energy: 0.471 local terms energy: -140.227172 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -0.674 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: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -260.966722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.966722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.966722 (E_RNA) where: Base-Base interactions energy: -117.337 where: short stacking energy: -73.568 Base-Backbone interact. energy: -0.315 local terms energy: -143.314477 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -7.301 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: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -220.032122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.032122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.032122 (E_RNA) where: Base-Base interactions energy: -85.729 where: short stacking energy: -69.688 Base-Backbone interact. energy: 0.533 local terms energy: -134.835302 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -5.838 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: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -760.386323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.386323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.386323 (E_RNA) where: Base-Base interactions energy: -507.079 where: short stacking energy: -226.776 Base-Backbone interact. energy: -1.549 local terms energy: -251.757920 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -65.565 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: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -760.394249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.394249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.394249 (E_RNA) where: Base-Base interactions energy: -522.813 where: short stacking energy: -235.441 Base-Backbone interact. energy: 0.141 local terms energy: -237.722373 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -72.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -708.496494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.496494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.496494 (E_RNA) where: Base-Base interactions energy: -475.263 where: short stacking energy: -223.069 Base-Backbone interact. energy: -0.329 local terms energy: -232.903751 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -54.855 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -65.646 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: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -669.684595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.684595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.684595 (E_RNA) where: Base-Base interactions energy: -451.146 where: short stacking energy: -213.626 Base-Backbone interact. energy: -1.864 local terms energy: -216.675314 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -59.659 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: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -600.361800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.361800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.361800 (E_RNA) where: Base-Base interactions energy: -403.363 where: short stacking energy: -157.168 Base-Backbone interact. energy: 1.474 local terms energy: -198.472502 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -37.144 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: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -611.566479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.566479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.566479 (E_RNA) where: Base-Base interactions energy: -402.233 where: short stacking energy: -181.712 Base-Backbone interact. energy: -0.207 local terms energy: -209.126438 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -520.328432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.328432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.328432 (E_RNA) where: Base-Base interactions energy: -321.236 where: short stacking energy: -140.452 Base-Backbone interact. energy: 0.015 local terms energy: -199.107336 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -33.099 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: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -229.712264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.712264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.712264 (E_RNA) where: Base-Base interactions energy: -88.281 where: short stacking energy: -74.110 Base-Backbone interact. energy: 4.417 local terms energy: -145.848703 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -6.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -227.487829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.487829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.487829 (E_RNA) where: Base-Base interactions energy: -93.319 where: short stacking energy: -74.316 Base-Backbone interact. energy: -0.750 local terms energy: -133.418047 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: 0.476 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: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -211.866077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.866077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.866077 (E_RNA) where: Base-Base interactions energy: -73.910 where: short stacking energy: -67.744 Base-Backbone interact. energy: -1.108 local terms energy: -136.847322 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: 5.789 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: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -757.572363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.572363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.572363 (E_RNA) where: Base-Base interactions energy: -498.000 where: short stacking energy: -223.009 Base-Backbone interact. energy: -0.494 local terms energy: -259.078241 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -72.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -761.290559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.290559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.290559 (E_RNA) where: Base-Base interactions energy: -505.902 where: short stacking energy: -225.314 Base-Backbone interact. energy: -0.798 local terms energy: -254.590610 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -69.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -738.224980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.224980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.224980 (E_RNA) where: Base-Base interactions energy: -507.763 where: short stacking energy: -235.082 Base-Backbone interact. energy: 0.190 local terms energy: -230.652919 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -73.998 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: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -652.639876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.639876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.639876 (E_RNA) where: Base-Base interactions energy: -440.135 where: short stacking energy: -185.724 Base-Backbone interact. energy: -2.024 local terms energy: -210.481192 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -47.546 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: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -649.156655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.156655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.156655 (E_RNA) where: Base-Base interactions energy: -448.871 where: short stacking energy: -198.787 Base-Backbone interact. energy: -0.217 local terms energy: -200.068819 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -52.999 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: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -597.396332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.396332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.396332 (E_RNA) where: Base-Base interactions energy: -403.141 where: short stacking energy: -173.054 Base-Backbone interact. energy: -1.066 local terms energy: -193.188654 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -38.614 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: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -484.308654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.308654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.308654 (E_RNA) where: Base-Base interactions energy: -300.363 where: short stacking energy: -151.461 Base-Backbone interact. energy: -0.789 local terms energy: -183.156794 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -39.355 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: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -323.691836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.691836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.691836 (E_RNA) where: Base-Base interactions energy: -174.321 where: short stacking energy: -105.099 Base-Backbone interact. energy: -0.120 local terms energy: -149.250840 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -12.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -222.002439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.002439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.002439 (E_RNA) where: Base-Base interactions energy: -90.195 where: short stacking energy: -59.528 Base-Backbone interact. energy: -1.211 local terms energy: -130.595698 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -50.721 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -12.362 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: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -212.338785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.338785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.338785 (E_RNA) where: Base-Base interactions energy: -100.621 where: short stacking energy: -52.226 Base-Backbone interact. energy: -0.940 local terms energy: -110.777950 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: 11.951 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: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -773.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.231719 (E_RNA) where: Base-Base interactions energy: -533.244 where: short stacking energy: -222.742 Base-Backbone interact. energy: -0.333 local terms energy: -239.655185 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -68.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -740.002456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.002456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.002456 (E_RNA) where: Base-Base interactions energy: -498.729 where: short stacking energy: -233.171 Base-Backbone interact. energy: -0.689 local terms energy: -240.583672 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -67.856 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: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -741.044696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.044696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.044696 (E_RNA) where: Base-Base interactions energy: -498.778 where: short stacking energy: -238.993 Base-Backbone interact. energy: -0.093 local terms energy: -242.173615 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -79.610 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: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -669.712545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.712545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.712545 (E_RNA) where: Base-Base interactions energy: -462.940 where: short stacking energy: -197.663 Base-Backbone interact. energy: -1.100 local terms energy: -205.672245 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -611.555482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.555482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.555482 (E_RNA) where: Base-Base interactions energy: -416.031 where: short stacking energy: -177.986 Base-Backbone interact. energy: -1.943 local terms energy: -193.581778 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -47.099 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: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -585.122053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.122053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.122053 (E_RNA) where: Base-Base interactions energy: -401.174 where: short stacking energy: -160.036 Base-Backbone interact. energy: -2.189 local terms energy: -181.758696 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -42.073 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: 308 Temperature: 1.200000 Total energy: -511.049058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.049058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.049058 (E_RNA) where: Base-Base interactions energy: -338.083 where: short stacking energy: -153.211 Base-Backbone interact. energy: 0.361 local terms energy: -173.326994 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -25.687 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: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -334.880883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.880883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.880883 (E_RNA) where: Base-Base interactions energy: -171.467 where: short stacking energy: -86.095 Base-Backbone interact. energy: -0.418 local terms energy: -162.996182 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -13.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -211.521171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.521171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.521171 (E_RNA) where: Base-Base interactions energy: -95.484 where: short stacking energy: -72.960 Base-Backbone interact. energy: -0.119 local terms energy: -115.917774 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: 1.069 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: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -210.249998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.249998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.249998 (E_RNA) where: Base-Base interactions energy: -92.199 where: short stacking energy: -58.795 Base-Backbone interact. energy: 2.209 local terms energy: -120.260141 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: 0.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -798.060763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.060763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.060763 (E_RNA) where: Base-Base interactions energy: -538.396 where: short stacking energy: -244.869 Base-Backbone interact. energy: -1.985 local terms energy: -257.680423 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -41.553 tors. eta vs tors. theta energy: -76.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -755.578155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.578155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.578155 (E_RNA) where: Base-Base interactions energy: -516.238 where: short stacking energy: -215.050 Base-Backbone interact. energy: 1.510 local terms energy: -240.850068 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -66.853 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: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -739.327372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.327372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.327372 (E_RNA) where: Base-Base interactions energy: -487.944 where: short stacking energy: -233.313 Base-Backbone interact. energy: -0.549 local terms energy: -250.834823 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -72.711 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: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -643.098250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.098250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.098250 (E_RNA) where: Base-Base interactions energy: -430.578 where: short stacking energy: -197.226 Base-Backbone interact. energy: -2.084 local terms energy: -210.436070 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -51.736 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: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -636.917489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.917489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.917489 (E_RNA) where: Base-Base interactions energy: -429.949 where: short stacking energy: -198.363 Base-Backbone interact. energy: -0.167 local terms energy: -206.801288 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -45.811 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -52.305 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: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -573.315214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.315214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.315214 (E_RNA) where: Base-Base interactions energy: -386.005 where: short stacking energy: -175.942 Base-Backbone interact. energy: -0.281 local terms energy: -187.029031 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -41.877 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: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -481.625745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.625745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.625745 (E_RNA) where: Base-Base interactions energy: -301.912 where: short stacking energy: -142.753 Base-Backbone interact. energy: 1.406 local terms energy: -181.119790 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -36.478 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: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -307.987714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.987714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.987714 (E_RNA) where: Base-Base interactions energy: -164.539 where: short stacking energy: -71.304 Base-Backbone interact. energy: -2.112 local terms energy: -141.336542 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -11.599 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: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -238.559656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.559656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.559656 (E_RNA) where: Base-Base interactions energy: -106.828 where: short stacking energy: -67.579 Base-Backbone interact. energy: -0.504 local terms energy: -131.227073 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: 7.944 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: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -227.576846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.576846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.576846 (E_RNA) where: Base-Base interactions energy: -110.271 where: short stacking energy: -71.132 Base-Backbone interact. energy: 0.721 local terms energy: -118.027454 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -3.694 tors. eta vs tors. theta energy: -5.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -784.446743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.446743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.446743 (E_RNA) where: Base-Base interactions energy: -536.648 where: short stacking energy: -236.116 Base-Backbone interact. energy: 0.139 local terms energy: -247.937484 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -50.882 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -68.420 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: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -754.977414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.977414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.977414 (E_RNA) where: Base-Base interactions energy: -517.429 where: short stacking energy: -207.861 Base-Backbone interact. energy: -0.399 local terms energy: -237.148822 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -65.370 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: 310 Temperature: 1.000000 Total energy: -707.009895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.009895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.009895 (E_RNA) where: Base-Base interactions energy: -471.142 where: short stacking energy: -235.192 Base-Backbone interact. energy: -0.454 local terms energy: -235.414151 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -67.566 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: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -626.313243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.313243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.313243 (E_RNA) where: Base-Base interactions energy: -424.304 where: short stacking energy: -190.619 Base-Backbone interact. energy: -0.272 local terms energy: -201.737153 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -635.485422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.485422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.485422 (E_RNA) where: Base-Base interactions energy: -431.318 where: short stacking energy: -196.474 Base-Backbone interact. energy: -1.256 local terms energy: -202.911555 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -56.691 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: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -544.140525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.140525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.140525 (E_RNA) where: Base-Base interactions energy: -354.252 where: short stacking energy: -157.394 Base-Backbone interact. energy: 0.112 local terms energy: -190.000283 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -37.575 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: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -497.327957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.327957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.327957 (E_RNA) where: Base-Base interactions energy: -295.680 where: short stacking energy: -129.410 Base-Backbone interact. energy: -2.738 local terms energy: -198.909851 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -30.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -283.665117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.665117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.665117 (E_RNA) where: Base-Base interactions energy: -137.308 where: short stacking energy: -90.895 Base-Backbone interact. energy: -1.507 local terms energy: -144.850004 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: 2.234 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: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -261.419197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.419197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.419197 (E_RNA) where: Base-Base interactions energy: -138.014 where: short stacking energy: -74.876 Base-Backbone interact. energy: -0.783 local terms energy: -122.621966 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: 7.251 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: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -263.659755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.659755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.659755 (E_RNA) where: Base-Base interactions energy: -119.355 where: short stacking energy: -81.889 Base-Backbone interact. energy: -0.571 local terms energy: -143.733991 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -19.000 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: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -788.847031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.847031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.847031 (E_RNA) where: Base-Base interactions energy: -537.770 where: short stacking energy: -232.536 Base-Backbone interact. energy: 0.573 local terms energy: -251.650182 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -67.658 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: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -752.074246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.074246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.074246 (E_RNA) where: Base-Base interactions energy: -516.909 where: short stacking energy: -221.120 Base-Backbone interact. energy: -1.044 local terms energy: -234.120447 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -65.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -734.154163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.154163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.154163 (E_RNA) where: Base-Base interactions energy: -494.953 where: short stacking energy: -234.358 Base-Backbone interact. energy: -1.578 local terms energy: -237.622852 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -50.119 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -72.092 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: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -650.093776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.093776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.093776 (E_RNA) where: Base-Base interactions energy: -436.913 where: short stacking energy: -208.407 Base-Backbone interact. energy: -0.558 local terms energy: -212.622611 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -55.326 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: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -632.502576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.502576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.502576 (E_RNA) where: Base-Base interactions energy: -419.929 where: short stacking energy: -185.091 Base-Backbone interact. energy: -1.554 local terms energy: -211.019812 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -52.665 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: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -544.497376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.497376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.497376 (E_RNA) where: Base-Base interactions energy: -367.696 where: short stacking energy: -148.734 Base-Backbone interact. energy: 0.559 local terms energy: -177.361063 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -475.951951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.951951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.951951 (E_RNA) where: Base-Base interactions energy: -308.363 where: short stacking energy: -128.483 Base-Backbone interact. energy: -0.652 local terms energy: -166.936946 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -287.809582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.809582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.809582 (E_RNA) where: Base-Base interactions energy: -134.421 where: short stacking energy: -89.489 Base-Backbone interact. energy: -0.795 local terms energy: -152.593870 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -10.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -221.929754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.929754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.929754 (E_RNA) where: Base-Base interactions energy: -90.990 where: short stacking energy: -80.229 Base-Backbone interact. energy: 2.560 local terms energy: -133.500151 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -13.222 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: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -247.508594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.508594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.508594 (E_RNA) where: Base-Base interactions energy: -114.581 where: short stacking energy: -76.999 Base-Backbone interact. energy: 0.304 local terms energy: -133.231650 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -2.438 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: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -787.374459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.374459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.374459 (E_RNA) where: Base-Base interactions energy: -541.484 where: short stacking energy: -234.650 Base-Backbone interact. energy: -1.134 local terms energy: -244.756271 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -39.106 tors. eta vs tors. theta energy: -65.753 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: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -769.186524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.186524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.186524 (E_RNA) where: Base-Base interactions energy: -528.982 where: short stacking energy: -232.048 Base-Backbone interact. energy: -0.444 local terms energy: -239.760882 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -69.997 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: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -713.571436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.571436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.571436 (E_RNA) where: Base-Base interactions energy: -486.220 where: short stacking energy: -233.442 Base-Backbone interact. energy: 0.008 local terms energy: -227.360382 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -70.034 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: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -639.999657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.999657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.999657 (E_RNA) where: Base-Base interactions energy: -423.950 where: short stacking energy: -184.931 Base-Backbone interact. energy: -2.398 local terms energy: -213.651117 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -590.826024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.826024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.826024 (E_RNA) where: Base-Base interactions energy: -398.894 where: short stacking energy: -164.396 Base-Backbone interact. energy: -1.045 local terms energy: -190.887337 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -41.678 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: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -549.998212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.998212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.998212 (E_RNA) where: Base-Base interactions energy: -348.423 where: short stacking energy: -176.630 Base-Backbone interact. energy: -0.284 local terms energy: -201.290955 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -46.519 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: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -515.410667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.410667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.410667 (E_RNA) where: Base-Base interactions energy: -346.652 where: short stacking energy: -151.472 Base-Backbone interact. energy: -0.436 local terms energy: -168.322946 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -279.001779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.001779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.001779 (E_RNA) where: Base-Base interactions energy: -139.250 where: short stacking energy: -97.539 Base-Backbone interact. energy: -0.840 local terms energy: -138.912063 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -9.409 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: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -261.982784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.982784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.982784 (E_RNA) where: Base-Base interactions energy: -142.956 where: short stacking energy: -67.007 Base-Backbone interact. energy: 0.553 local terms energy: -119.579633 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: 4.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -220.071476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.071476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.071476 (E_RNA) where: Base-Base interactions energy: -85.529 where: short stacking energy: -78.786 Base-Backbone interact. energy: -0.420 local terms energy: -134.122461 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -7.200 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: 313 Temperature: 0.900000 Total energy: -787.401436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.401436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.401436 (E_RNA) where: Base-Base interactions energy: -533.697 where: short stacking energy: -244.789 Base-Backbone interact. energy: 0.186 local terms energy: -253.890687 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -70.773 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: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -763.997453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.997453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.997453 (E_RNA) where: Base-Base interactions energy: -518.198 where: short stacking energy: -235.874 Base-Backbone interact. energy: -1.002 local terms energy: -244.797995 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -65.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -711.115457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.115457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.115457 (E_RNA) where: Base-Base interactions energy: -466.085 where: short stacking energy: -217.822 Base-Backbone interact. energy: -0.046 local terms energy: -244.985045 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -52.344 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -58.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -640.317313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.317313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.317313 (E_RNA) where: Base-Base interactions energy: -428.232 where: short stacking energy: -192.702 Base-Backbone interact. energy: -2.760 local terms energy: -209.325029 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -48.506 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: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -613.570469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.570469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.570469 (E_RNA) where: Base-Base interactions energy: -419.211 where: short stacking energy: -191.256 Base-Backbone interact. energy: 1.037 local terms energy: -195.396476 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -55.114 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: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -512.150433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.150433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.150433 (E_RNA) where: Base-Base interactions energy: -336.314 where: short stacking energy: -149.151 Base-Backbone interact. energy: -0.891 local terms energy: -174.944625 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -487.437359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.437359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.437359 (E_RNA) where: Base-Base interactions energy: -309.406 where: short stacking energy: -133.748 Base-Backbone interact. energy: -1.289 local terms energy: -176.742344 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -31.004 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: 313 Temperature: 1.250000 Total energy: -285.681077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.681077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.681077 (E_RNA) where: Base-Base interactions energy: -156.604 where: short stacking energy: -96.559 Base-Backbone interact. energy: -0.364 local terms energy: -128.713529 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -16.979 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: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -247.822451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.822451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.822451 (E_RNA) where: Base-Base interactions energy: -110.807 where: short stacking energy: -74.903 Base-Backbone interact. energy: -0.243 local terms energy: -136.772845 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: 1.781 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: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -215.837495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.837495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.837495 (E_RNA) where: Base-Base interactions energy: -68.192 where: short stacking energy: -50.468 Base-Backbone interact. energy: -0.699 local terms energy: -146.946020 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: 2.753 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: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -761.493582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.493582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.493582 (E_RNA) where: Base-Base interactions energy: -519.797 where: short stacking energy: -217.900 Base-Backbone interact. energy: -1.461 local terms energy: -240.235712 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -49.587 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -65.420 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: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -766.986202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.986202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.986202 (E_RNA) where: Base-Base interactions energy: -532.156 where: short stacking energy: -234.536 Base-Backbone interact. energy: 2.758 local terms energy: -237.587637 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -70.283 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: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -730.737879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.737879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.737879 (E_RNA) where: Base-Base interactions energy: -498.529 where: short stacking energy: -216.953 Base-Backbone interact. energy: -2.010 local terms energy: -230.199727 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -53.808 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: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -663.300611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.300611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.300611 (E_RNA) where: Base-Base interactions energy: -462.549 where: short stacking energy: -188.223 Base-Backbone interact. energy: 0.183 local terms energy: -200.934735 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -47.566 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: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -620.367307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.367307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.367307 (E_RNA) where: Base-Base interactions energy: -412.023 where: short stacking energy: -186.002 Base-Backbone interact. energy: -2.685 local terms energy: -205.658616 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -57.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -483.096075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.096075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.096075 (E_RNA) where: Base-Base interactions energy: -292.946 where: short stacking energy: -154.729 Base-Backbone interact. energy: -1.211 local terms energy: -188.939858 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -38.815 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: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -479.708229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.708229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.708229 (E_RNA) where: Base-Base interactions energy: -306.388 where: short stacking energy: -139.786 Base-Backbone interact. energy: 2.235 local terms energy: -175.555080 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -40.510 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: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -281.982117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.982117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.982117 (E_RNA) where: Base-Base interactions energy: -133.006 where: short stacking energy: -78.935 Base-Backbone interact. energy: 0.544 local terms energy: -149.520402 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -4.446 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: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -228.112667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.112667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.112667 (E_RNA) where: Base-Base interactions energy: -98.041 where: short stacking energy: -52.773 Base-Backbone interact. energy: 1.156 local terms energy: -131.227087 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -5.423 tors. eta vs tors. theta energy: -4.356 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: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -264.913624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.913624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.913624 (E_RNA) where: Base-Base interactions energy: -128.086 where: short stacking energy: -67.179 Base-Backbone interact. energy: -0.688 local terms energy: -136.139635 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -16.226 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: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -751.498845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.498845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.498845 (E_RNA) where: Base-Base interactions energy: -523.395 where: short stacking energy: -231.605 Base-Backbone interact. energy: 0.232 local terms energy: -228.336379 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -66.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -746.267835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.267835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.267835 (E_RNA) where: Base-Base interactions energy: -515.377 where: short stacking energy: -231.064 Base-Backbone interact. energy: -2.128 local terms energy: -228.762999 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -66.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -737.903057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.903057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.903057 (E_RNA) where: Base-Base interactions energy: -504.076 where: short stacking energy: -216.477 Base-Backbone interact. energy: -0.353 local terms energy: -233.473753 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -64.922 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: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -639.217642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.217642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.217642 (E_RNA) where: Base-Base interactions energy: -422.023 where: short stacking energy: -205.022 Base-Backbone interact. energy: 0.343 local terms energy: -217.537662 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -53.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -607.472874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.472874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.472874 (E_RNA) where: Base-Base interactions energy: -418.808 where: short stacking energy: -190.754 Base-Backbone interact. energy: -0.802 local terms energy: -187.863354 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -45.689 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: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -461.989620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.989620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.989620 (E_RNA) where: Base-Base interactions energy: -286.823 where: short stacking energy: -129.424 Base-Backbone interact. energy: -0.158 local terms energy: -175.008460 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -19.747 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: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -482.426919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.426919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.426919 (E_RNA) where: Base-Base interactions energy: -297.488 where: short stacking energy: -136.315 Base-Backbone interact. energy: 0.128 local terms energy: -185.067002 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -24.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -276.124380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.124380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.124380 (E_RNA) where: Base-Base interactions energy: -133.754 where: short stacking energy: -76.307 Base-Backbone interact. energy: 0.746 local terms energy: -143.115535 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -1.995 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: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -214.887758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.887758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.887758 (E_RNA) where: Base-Base interactions energy: -83.427 where: short stacking energy: -65.265 Base-Backbone interact. energy: -2.650 local terms energy: -128.810655 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: 10.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -245.800216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.800216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.800216 (E_RNA) where: Base-Base interactions energy: -106.370 where: short stacking energy: -60.423 Base-Backbone interact. energy: -0.513 local terms energy: -138.917025 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: 1.653 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: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -754.325717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.325717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.325717 (E_RNA) where: Base-Base interactions energy: -506.917 where: short stacking energy: -221.855 Base-Backbone interact. energy: -0.416 local terms energy: -246.991785 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -49.946 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -67.339 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: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -752.043453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.043453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.043453 (E_RNA) where: Base-Base interactions energy: -508.990 where: short stacking energy: -231.261 Base-Backbone interact. energy: -1.308 local terms energy: -241.745072 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -67.533 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: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -748.231172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.231172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.231172 (E_RNA) where: Base-Base interactions energy: -512.678 where: short stacking energy: -207.752 Base-Backbone interact. energy: -0.868 local terms energy: -234.685296 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -64.632 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: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -653.382143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.382143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.382143 (E_RNA) where: Base-Base interactions energy: -432.176 where: short stacking energy: -185.758 Base-Backbone interact. energy: -3.271 local terms energy: -217.935857 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -50.324 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: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -638.996114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.996114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.996114 (E_RNA) where: Base-Base interactions energy: -415.349 where: short stacking energy: -189.362 Base-Backbone interact. energy: -1.340 local terms energy: -222.307321 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -52.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -459.583445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.583445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.583445 (E_RNA) where: Base-Base interactions energy: -273.536 where: short stacking energy: -145.293 Base-Backbone interact. energy: 3.881 local terms energy: -189.927877 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -37.023 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: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -537.618952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.618952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.618952 (E_RNA) where: Base-Base interactions energy: -340.714 where: short stacking energy: -160.917 Base-Backbone interact. energy: -0.366 local terms energy: -196.538818 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -43.478 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: 316 Temperature: 1.250000 Total energy: -318.972422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.972422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.972422 (E_RNA) where: Base-Base interactions energy: -157.127 where: short stacking energy: -94.739 Base-Backbone interact. energy: 1.948 local terms energy: -163.793426 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -22.372 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: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -228.359055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.359055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.359055 (E_RNA) where: Base-Base interactions energy: -96.832 where: short stacking energy: -69.473 Base-Backbone interact. energy: -0.520 local terms energy: -131.007563 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: 7.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -207.176081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.176081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.176081 (E_RNA) where: Base-Base interactions energy: -81.534 where: short stacking energy: -71.763 Base-Backbone interact. energy: 0.604 local terms energy: -126.246201 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -3.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -767.601340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.601340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.601340 (E_RNA) where: Base-Base interactions energy: -519.074 where: short stacking energy: -231.496 Base-Backbone interact. energy: -2.567 local terms energy: -245.959534 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -69.879 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: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -737.028924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.028924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.028924 (E_RNA) where: Base-Base interactions energy: -491.125 where: short stacking energy: -214.805 Base-Backbone interact. energy: -0.960 local terms energy: -244.944297 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -52.767 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -64.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -766.208404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.208404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.208404 (E_RNA) where: Base-Base interactions energy: -544.533 where: short stacking energy: -234.142 Base-Backbone interact. energy: -0.479 local terms energy: -221.196309 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -70.760 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: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -651.706621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.706621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.706621 (E_RNA) where: Base-Base interactions energy: -423.699 where: short stacking energy: -209.532 Base-Backbone interact. energy: 2.427 local terms energy: -230.434065 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -62.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -605.463416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.463416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.463416 (E_RNA) where: Base-Base interactions energy: -415.955 where: short stacking energy: -186.991 Base-Backbone interact. energy: -1.227 local terms energy: -188.281283 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -48.034 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: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -534.618583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.618583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.618583 (E_RNA) where: Base-Base interactions energy: -347.185 where: short stacking energy: -167.382 Base-Backbone interact. energy: -0.646 local terms energy: -186.788387 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -417.444164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.444164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.444164 (E_RNA) where: Base-Base interactions energy: -248.319 where: short stacking energy: -125.011 Base-Backbone interact. energy: 2.283 local terms energy: -171.407545 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -24.461 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: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -327.772484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.772484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.772484 (E_RNA) where: Base-Base interactions energy: -161.502 where: short stacking energy: -102.551 Base-Backbone interact. energy: -1.484 local terms energy: -164.786089 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -13.797 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: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -208.696079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.696079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.696079 (E_RNA) where: Base-Base interactions energy: -72.925 where: short stacking energy: -63.934 Base-Backbone interact. energy: -1.565 local terms energy: -134.206368 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: 4.626 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: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -199.801411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.801411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.801411 (E_RNA) where: Base-Base interactions energy: -89.238 where: short stacking energy: -70.736 Base-Backbone interact. energy: 0.210 local terms energy: -110.773861 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: 3.511 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: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -763.285103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.285103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.285103 (E_RNA) where: Base-Base interactions energy: -513.196 where: short stacking energy: -243.163 Base-Backbone interact. energy: -1.169 local terms energy: -248.920041 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -54.145 flat angles P-C4'-P energy: -35.882 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: 318 Temperature: 0.950000 Total energy: -749.887866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.887866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.887866 (E_RNA) where: Base-Base interactions energy: -523.717 where: short stacking energy: -208.796 Base-Backbone interact. energy: -0.213 local terms energy: -225.957347 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -52.244 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -56.367 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: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -761.920336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.920336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.920336 (E_RNA) where: Base-Base interactions energy: -534.103 where: short stacking energy: -229.181 Base-Backbone interact. energy: -0.091 local terms energy: -227.726588 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -68.391 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: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -658.388715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.388715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.388715 (E_RNA) where: Base-Base interactions energy: -422.707 where: short stacking energy: -187.091 Base-Backbone interact. energy: -2.595 local terms energy: -233.086585 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -55.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -566.741527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.741527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.741527 (E_RNA) where: Base-Base interactions energy: -360.069 where: short stacking energy: -175.784 Base-Backbone interact. energy: -0.804 local terms energy: -205.869050 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -54.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -588.294343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.294343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.294343 (E_RNA) where: Base-Base interactions energy: -397.389 where: short stacking energy: -186.417 Base-Backbone interact. energy: -1.256 local terms energy: -189.649663 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -53.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -433.097894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.097894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.097894 (E_RNA) where: Base-Base interactions energy: -270.776 where: short stacking energy: -140.046 Base-Backbone interact. energy: 2.256 local terms energy: -164.577271 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -26.094 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: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -337.429208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.429208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.429208 (E_RNA) where: Base-Base interactions energy: -172.462 where: short stacking energy: -98.547 Base-Backbone interact. energy: -0.391 local terms energy: -164.576231 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -15.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -248.141079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.141079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.141079 (E_RNA) where: Base-Base interactions energy: -109.605 where: short stacking energy: -69.912 Base-Backbone interact. energy: 1.065 local terms energy: -139.600754 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -0.860 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: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -197.172832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.172832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.172832 (E_RNA) where: Base-Base interactions energy: -82.467 where: short stacking energy: -62.262 Base-Backbone interact. energy: -2.123 local terms energy: -112.582705 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -14.376 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: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -749.622295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.622295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.622295 (E_RNA) where: Base-Base interactions energy: -509.793 where: short stacking energy: -232.325 Base-Backbone interact. energy: 0.300 local terms energy: -240.128928 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -51.292 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -67.626 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: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -788.435933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.435933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.435933 (E_RNA) where: Base-Base interactions energy: -534.975 where: short stacking energy: -215.412 Base-Backbone interact. energy: -0.598 local terms energy: -252.863100 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -35.625 tors. eta vs tors. theta energy: -73.598 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: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -734.071839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.071839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.071839 (E_RNA) where: Base-Base interactions energy: -500.395 where: short stacking energy: -230.078 Base-Backbone interact. energy: -0.961 local terms energy: -232.716116 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -67.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -647.355971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.355971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.355971 (E_RNA) where: Base-Base interactions energy: -432.549 where: short stacking energy: -194.361 Base-Backbone interact. energy: -2.841 local terms energy: -211.966197 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -575.119530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.119530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.119530 (E_RNA) where: Base-Base interactions energy: -377.540 where: short stacking energy: -181.200 Base-Backbone interact. energy: -0.417 local terms energy: -197.163133 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -52.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -555.757544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.757544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.757544 (E_RNA) where: Base-Base interactions energy: -368.685 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.735 local terms energy: -186.337793 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -427.326932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.326932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.326932 (E_RNA) where: Base-Base interactions energy: -275.931 where: short stacking energy: -125.961 Base-Backbone interact. energy: -2.559 local terms energy: -148.837123 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -24.988 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: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -378.915767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.915767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.915767 (E_RNA) where: Base-Base interactions energy: -217.283 where: short stacking energy: -96.088 Base-Backbone interact. energy: -1.567 local terms energy: -160.065242 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -16.890 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: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -273.625932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.625932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.625932 (E_RNA) where: Base-Base interactions energy: -157.700 where: short stacking energy: -73.998 Base-Backbone interact. energy: -1.313 local terms energy: -114.612822 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: 2.619 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: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -213.135020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.135020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.135020 (E_RNA) where: Base-Base interactions energy: -85.077 where: short stacking energy: -62.724 Base-Backbone interact. energy: -0.544 local terms energy: -127.513716 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: 4.599 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: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -800.279862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.279862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.279862 (E_RNA) where: Base-Base interactions energy: -550.130 where: short stacking energy: -232.466 Base-Backbone interact. energy: -1.366 local terms energy: -248.783365 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -34.324 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: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -756.222010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.222010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.222010 (E_RNA) where: Base-Base interactions energy: -519.201 where: short stacking energy: -230.181 Base-Backbone interact. energy: -0.775 local terms energy: -236.246220 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -66.720 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: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -744.195409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.195409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.195409 (E_RNA) where: Base-Base interactions energy: -510.324 where: short stacking energy: -233.244 Base-Backbone interact. energy: -1.847 local terms energy: -232.023837 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -52.945 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -64.845 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: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -675.841011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.841011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.841011 (E_RNA) where: Base-Base interactions energy: -452.833 where: short stacking energy: -205.290 Base-Backbone interact. energy: -0.798 local terms energy: -222.209878 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -50.623 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -55.987 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: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -569.974516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.974516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.974516 (E_RNA) where: Base-Base interactions energy: -379.506 where: short stacking energy: -172.241 Base-Backbone interact. energy: -1.408 local terms energy: -189.060340 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -36.197 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: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -559.986496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.986496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.986496 (E_RNA) where: Base-Base interactions energy: -351.646 where: short stacking energy: -168.596 Base-Backbone interact. energy: -0.523 local terms energy: -207.817676 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -409.742413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.742413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.742413 (E_RNA) where: Base-Base interactions energy: -248.482 where: short stacking energy: -139.531 Base-Backbone interact. energy: -0.262 local terms energy: -160.997645 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -374.729999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.729999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.729999 (E_RNA) where: Base-Base interactions energy: -219.951 where: short stacking energy: -117.431 Base-Backbone interact. energy: 2.021 local terms energy: -156.800098 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -16.579 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: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -233.598047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.598047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.598047 (E_RNA) where: Base-Base interactions energy: -98.838 where: short stacking energy: -70.213 Base-Backbone interact. energy: 1.674 local terms energy: -136.433813 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: 2.416 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: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -211.572016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.572016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.572016 (E_RNA) where: Base-Base interactions energy: -77.730 where: short stacking energy: -56.383 Base-Backbone interact. energy: -0.832 local terms energy: -133.009174 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: 0.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -779.676202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.676202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.676202 (E_RNA) where: Base-Base interactions energy: -527.017 where: short stacking energy: -235.515 Base-Backbone interact. energy: -0.341 local terms energy: -252.317699 where: bonds (distance) C4'-P energy: -52.108 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -68.537 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: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -764.675652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.675652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.675652 (E_RNA) where: Base-Base interactions energy: -513.179 where: short stacking energy: -232.551 Base-Backbone interact. energy: -1.178 local terms energy: -250.318765 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -73.039 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: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -731.438507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.438507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.438507 (E_RNA) where: Base-Base interactions energy: -489.494 where: short stacking energy: -221.609 Base-Backbone interact. energy: -2.088 local terms energy: -239.857100 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -68.265 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: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -630.864323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.864323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.864323 (E_RNA) where: Base-Base interactions energy: -434.200 where: short stacking energy: -194.935 Base-Backbone interact. energy: -0.952 local terms energy: -195.712807 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -50.432 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: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -629.003076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.003076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.003076 (E_RNA) where: Base-Base interactions energy: -422.800 where: short stacking energy: -187.785 Base-Backbone interact. energy: -1.733 local terms energy: -204.469935 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -51.856 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: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -574.940854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.940854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.940854 (E_RNA) where: Base-Base interactions energy: -403.245 where: short stacking energy: -163.027 Base-Backbone interact. energy: -2.485 local terms energy: -169.210759 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -38.912 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -36.591 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: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -453.436093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.436093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.436093 (E_RNA) where: Base-Base interactions energy: -286.038 where: short stacking energy: -130.012 Base-Backbone interact. energy: 1.804 local terms energy: -169.202367 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -233.435767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.435767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.435767 (E_RNA) where: Base-Base interactions energy: -102.580 where: short stacking energy: -69.616 Base-Backbone interact. energy: 0.550 local terms energy: -131.405684 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -0.931 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: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -337.234237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.234237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.234237 (E_RNA) where: Base-Base interactions energy: -197.836 where: short stacking energy: -91.858 Base-Backbone interact. energy: -0.437 local terms energy: -138.961893 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -7.562 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: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -193.454328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.454328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.454328 (E_RNA) where: Base-Base interactions energy: -68.538 where: short stacking energy: -58.442 Base-Backbone interact. energy: -0.584 local terms energy: -124.332284 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -27.762 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: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -773.089134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.089134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.089134 (E_RNA) where: Base-Base interactions energy: -527.103 where: short stacking energy: -242.365 Base-Backbone interact. energy: -2.141 local terms energy: -243.844938 where: bonds (distance) C4'-P energy: -51.750 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -71.433 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: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -759.770663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.770663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.770663 (E_RNA) where: Base-Base interactions energy: -512.381 where: short stacking energy: -228.910 Base-Backbone interact. energy: -0.067 local terms energy: -247.322320 where: bonds (distance) C4'-P energy: -47.996 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -69.805 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: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -724.804561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.804561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.804561 (E_RNA) where: Base-Base interactions energy: -488.034 where: short stacking energy: -216.216 Base-Backbone interact. energy: -0.906 local terms energy: -235.864397 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -61.637 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: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -635.720410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.720410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.720410 (E_RNA) where: Base-Base interactions energy: -414.106 where: short stacking energy: -171.345 Base-Backbone interact. energy: 0.301 local terms energy: -221.915841 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -44.213 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: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -619.384560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.384560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.384560 (E_RNA) where: Base-Base interactions energy: -425.485 where: short stacking energy: -188.589 Base-Backbone interact. energy: -1.045 local terms energy: -192.854517 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -42.138 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: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -610.123002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.123002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.123002 (E_RNA) where: Base-Base interactions energy: -418.037 where: short stacking energy: -194.593 Base-Backbone interact. energy: -0.314 local terms energy: -191.772234 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -24.894 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: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -460.483784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.483784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.483784 (E_RNA) where: Base-Base interactions energy: -296.649 where: short stacking energy: -135.191 Base-Backbone interact. energy: -0.576 local terms energy: -163.259278 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -41.383 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -28.882 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: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -226.678177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.678177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.678177 (E_RNA) where: Base-Base interactions energy: -87.432 where: short stacking energy: -81.141 Base-Backbone interact. energy: 0.517 local terms energy: -139.763078 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -5.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -323.183509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.183509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.183509 (E_RNA) where: Base-Base interactions energy: -195.635 where: short stacking energy: -112.184 Base-Backbone interact. energy: -1.812 local terms energy: -125.737014 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -7.383 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: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -188.599424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.599424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.599424 (E_RNA) where: Base-Base interactions energy: -60.076 where: short stacking energy: -56.845 Base-Backbone interact. energy: 0.273 local terms energy: -128.795972 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: 4.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -766.711167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.711167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.711167 (E_RNA) where: Base-Base interactions energy: -526.854 where: short stacking energy: -240.143 Base-Backbone interact. energy: -0.111 local terms energy: -239.746349 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -71.138 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: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -771.976730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.976730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.976730 (E_RNA) where: Base-Base interactions energy: -524.705 where: short stacking energy: -249.972 Base-Backbone interact. energy: -0.357 local terms energy: -246.915030 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -73.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -727.353206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.353206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.353206 (E_RNA) where: Base-Base interactions energy: -493.410 where: short stacking energy: -214.026 Base-Backbone interact. energy: -1.580 local terms energy: -232.362953 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -57.079 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: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -643.874308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.874308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.874308 (E_RNA) where: Base-Base interactions energy: -432.152 where: short stacking energy: -181.604 Base-Backbone interact. energy: 0.678 local terms energy: -212.400057 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -605.230769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.230769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.230769 (E_RNA) where: Base-Base interactions energy: -399.186 where: short stacking energy: -167.473 Base-Backbone interact. energy: -0.235 local terms energy: -205.809667 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -571.034806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.034806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.034806 (E_RNA) where: Base-Base interactions energy: -367.398 where: short stacking energy: -174.741 Base-Backbone interact. energy: -1.183 local terms energy: -202.454399 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -48.882 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: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -480.936572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.936572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.936572 (E_RNA) where: Base-Base interactions energy: -297.306 where: short stacking energy: -148.746 Base-Backbone interact. energy: -1.933 local terms energy: -181.697476 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -363.025123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.025123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.025123 (E_RNA) where: Base-Base interactions energy: -212.539 where: short stacking energy: -107.333 Base-Backbone interact. energy: -0.343 local terms energy: -150.142664 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -17.619 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: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -226.654443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.654443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.654443 (E_RNA) where: Base-Base interactions energy: -99.407 where: short stacking energy: -63.563 Base-Backbone interact. energy: -0.414 local terms energy: -126.832836 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: 1.881 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: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -234.215357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.215357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.215357 (E_RNA) where: Base-Base interactions energy: -121.128 where: short stacking energy: -72.976 Base-Backbone interact. energy: -2.031 local terms energy: -111.056176 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -2.666 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: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -780.226100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.226100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.226100 (E_RNA) where: Base-Base interactions energy: -531.744 where: short stacking energy: -258.923 Base-Backbone interact. energy: -1.141 local terms energy: -247.340492 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -55.175 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -72.512 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: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -771.238527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.238527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.238527 (E_RNA) where: Base-Base interactions energy: -539.122 where: short stacking energy: -241.961 Base-Backbone interact. energy: -1.049 local terms energy: -231.067517 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -47.877 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -69.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -726.667032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.667032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.667032 (E_RNA) where: Base-Base interactions energy: -486.763 where: short stacking energy: -207.452 Base-Backbone interact. energy: -1.617 local terms energy: -238.286994 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -65.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -641.649864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.649864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.649864 (E_RNA) where: Base-Base interactions energy: -436.693 where: short stacking energy: -194.006 Base-Backbone interact. energy: 0.918 local terms energy: -205.874673 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -39.048 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -52.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -631.239610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.239610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.239610 (E_RNA) where: Base-Base interactions energy: -422.033 where: short stacking energy: -200.567 Base-Backbone interact. energy: 0.286 local terms energy: -209.493201 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -51.156 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: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -579.072598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.072598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.072598 (E_RNA) where: Base-Base interactions energy: -371.664 where: short stacking energy: -161.356 Base-Backbone interact. energy: -2.158 local terms energy: -205.250478 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -39.625 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: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -472.349991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.349991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.349991 (E_RNA) where: Base-Base interactions energy: -301.339 where: short stacking energy: -155.158 Base-Backbone interact. energy: -0.777 local terms energy: -170.233754 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -32.385 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: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -404.080539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.080539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.080539 (E_RNA) where: Base-Base interactions energy: -231.853 where: short stacking energy: -115.849 Base-Backbone interact. energy: -0.779 local terms energy: -171.448163 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -52.366 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -26.762 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: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -231.609541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.609541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.609541 (E_RNA) where: Base-Base interactions energy: -80.150 where: short stacking energy: -78.488 Base-Backbone interact. energy: -0.287 local terms energy: -151.172660 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -21.023 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: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -200.336407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.336407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.336407 (E_RNA) where: Base-Base interactions energy: -84.092 where: short stacking energy: -72.589 Base-Backbone interact. energy: -0.494 local terms energy: -115.750519 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: 3.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -766.381714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.381714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.381714 (E_RNA) where: Base-Base interactions energy: -529.282 where: short stacking energy: -228.305 Base-Backbone interact. energy: -0.872 local terms energy: -236.228362 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -54.455 flat angles P-C4'-P energy: -38.897 tors. eta vs tors. theta energy: -63.506 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: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -780.802428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.802428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.802428 (E_RNA) where: Base-Base interactions energy: -532.057 where: short stacking energy: -235.573 Base-Backbone interact. energy: -0.100 local terms energy: -248.645965 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -77.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -740.919587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.919587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.919587 (E_RNA) where: Base-Base interactions energy: -494.070 where: short stacking energy: -218.409 Base-Backbone interact. energy: -0.760 local terms energy: -246.089258 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -66.050 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: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -640.367790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.367790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.367790 (E_RNA) where: Base-Base interactions energy: -421.854 where: short stacking energy: -190.869 Base-Backbone interact. energy: -0.433 local terms energy: -218.080423 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -52.840 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: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -618.965592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.965592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.965592 (E_RNA) where: Base-Base interactions energy: -418.841 where: short stacking energy: -179.623 Base-Backbone interact. energy: -2.591 local terms energy: -197.533257 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -574.365935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.365935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.365935 (E_RNA) where: Base-Base interactions energy: -380.234 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.751 local terms energy: -193.380826 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -48.304 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: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -486.988454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.988454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.988454 (E_RNA) where: Base-Base interactions energy: -298.216 where: short stacking energy: -131.964 Base-Backbone interact. energy: -0.811 local terms energy: -187.961896 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -32.979 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: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -362.946678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.946678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.946678 (E_RNA) where: Base-Base interactions energy: -212.969 where: short stacking energy: -106.420 Base-Backbone interact. energy: -0.409 local terms energy: -149.568562 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -20.685 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: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -223.237859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.237859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.237859 (E_RNA) where: Base-Base interactions energy: -82.994 where: short stacking energy: -70.536 Base-Backbone interact. energy: -0.483 local terms energy: -139.760560 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -3.147 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: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -214.223148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.223148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.223148 (E_RNA) where: Base-Base interactions energy: -81.806 where: short stacking energy: -63.186 Base-Backbone interact. energy: 3.327 local terms energy: -135.744153 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -1.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -769.492510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.492510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.492510 (E_RNA) where: Base-Base interactions energy: -511.419 where: short stacking energy: -234.550 Base-Backbone interact. energy: -0.061 local terms energy: -258.012471 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -57.583 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -69.156 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: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -777.688972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.688972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.688972 (E_RNA) where: Base-Base interactions energy: -524.017 where: short stacking energy: -239.299 Base-Backbone interact. energy: -0.996 local terms energy: -252.676043 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -74.363 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: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -715.193602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.193602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.193602 (E_RNA) where: Base-Base interactions energy: -476.111 where: short stacking energy: -218.378 Base-Backbone interact. energy: -1.651 local terms energy: -237.431266 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -69.039 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: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -630.683894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.683894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.683894 (E_RNA) where: Base-Base interactions energy: -419.414 where: short stacking energy: -191.919 Base-Backbone interact. energy: 0.398 local terms energy: -211.667980 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -54.778 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: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -619.602664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.602664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.602664 (E_RNA) where: Base-Base interactions energy: -408.799 where: short stacking energy: -164.981 Base-Backbone interact. energy: -1.451 local terms energy: -209.352839 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -47.126 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: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -543.975200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.975200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.975200 (E_RNA) where: Base-Base interactions energy: -341.749 where: short stacking energy: -162.300 Base-Backbone interact. energy: -1.001 local terms energy: -201.225272 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -494.415954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.415954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.415954 (E_RNA) where: Base-Base interactions energy: -314.716 where: short stacking energy: -144.798 Base-Backbone interact. energy: -0.478 local terms energy: -179.221689 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -25.589 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: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -363.762004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.762004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.762004 (E_RNA) where: Base-Base interactions energy: -208.766 where: short stacking energy: -99.165 Base-Backbone interact. energy: -0.290 local terms energy: -154.705896 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -14.242 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: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -220.364192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.364192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.364192 (E_RNA) where: Base-Base interactions energy: -82.240 where: short stacking energy: -70.353 Base-Backbone interact. energy: 0.619 local terms energy: -138.743270 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -25.735 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: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -200.644145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.644145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.644145 (E_RNA) where: Base-Base interactions energy: -70.513 where: short stacking energy: -50.575 Base-Backbone interact. energy: 0.910 local terms energy: -131.040376 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -6.203 tors. eta vs tors. theta energy: -0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -769.793836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.793836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.793836 (E_RNA) where: Base-Base interactions energy: -529.014 where: short stacking energy: -227.115 Base-Backbone interact. energy: -0.686 local terms energy: -240.093609 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -66.685 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: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -780.483488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.483488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.483488 (E_RNA) where: Base-Base interactions energy: -531.030 where: short stacking energy: -235.673 Base-Backbone interact. energy: -1.304 local terms energy: -248.148730 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -72.676 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: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -754.850838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.850838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.850838 (E_RNA) where: Base-Base interactions energy: -521.434 where: short stacking energy: -236.421 Base-Backbone interact. energy: -1.125 local terms energy: -232.291854 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -65.406 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: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -653.802226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.802226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.802226 (E_RNA) where: Base-Base interactions energy: -443.867 where: short stacking energy: -185.374 Base-Backbone interact. energy: 1.899 local terms energy: -211.834408 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -613.926032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.926032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.926032 (E_RNA) where: Base-Base interactions energy: -430.677 where: short stacking energy: -194.996 Base-Backbone interact. energy: -2.823 local terms energy: -180.426094 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -23.462 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: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -483.522792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.522792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.522792 (E_RNA) where: Base-Base interactions energy: -292.312 where: short stacking energy: -144.355 Base-Backbone interact. energy: -2.123 local terms energy: -189.087974 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -26.665 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: 327 Temperature: 1.200000 Total energy: -507.008027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.008027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.008027 (E_RNA) where: Base-Base interactions energy: -316.114 where: short stacking energy: -132.997 Base-Backbone interact. energy: -1.605 local terms energy: -189.288861 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -37.328 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: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -348.983538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.983538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.983538 (E_RNA) where: Base-Base interactions energy: -195.725 where: short stacking energy: -92.718 Base-Backbone interact. energy: -3.809 local terms energy: -149.449669 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -11.370 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: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -233.606437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.606437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.606437 (E_RNA) where: Base-Base interactions energy: -88.143 where: short stacking energy: -64.074 Base-Backbone interact. energy: 0.396 local terms energy: -145.858758 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: 4.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -198.510563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.510563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.510563 (E_RNA) where: Base-Base interactions energy: -60.491 where: short stacking energy: -59.854 Base-Backbone interact. energy: -0.845 local terms energy: -137.174489 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: 5.287 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: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -805.584934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.584934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.584934 (E_RNA) where: Base-Base interactions energy: -551.878 where: short stacking energy: -243.298 Base-Backbone interact. energy: -0.192 local terms energy: -253.515336 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -75.583 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: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -770.623648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.623648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.623648 (E_RNA) where: Base-Base interactions energy: -523.407 where: short stacking energy: -228.977 Base-Backbone interact. energy: -1.167 local terms energy: -246.049600 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -41.050 tors. eta vs tors. theta energy: -67.755 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: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -735.066900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.066900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.066900 (E_RNA) where: Base-Base interactions energy: -504.769 where: short stacking energy: -220.067 Base-Backbone interact. energy: -0.859 local terms energy: -229.439418 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -65.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -643.975794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.975794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.975794 (E_RNA) where: Base-Base interactions energy: -431.500 where: short stacking energy: -190.660 Base-Backbone interact. energy: 0.100 local terms energy: -212.575542 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -53.747 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: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -634.541584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.541584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.541584 (E_RNA) where: Base-Base interactions energy: -432.593 where: short stacking energy: -205.327 Base-Backbone interact. energy: -1.186 local terms energy: -200.761906 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -50.224 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -51.304 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: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -505.381718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.381718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.381718 (E_RNA) where: Base-Base interactions energy: -332.975 where: short stacking energy: -155.426 Base-Backbone interact. energy: 0.064 local terms energy: -172.469953 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -38.289 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: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -479.270431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.270431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.270431 (E_RNA) where: Base-Base interactions energy: -302.280 where: short stacking energy: -138.111 Base-Backbone interact. energy: -0.021 local terms energy: -176.969768 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -34.143 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: 328 Temperature: 1.250000 Total energy: -384.182419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.182419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.182419 (E_RNA) where: Base-Base interactions energy: -217.822 where: short stacking energy: -102.944 Base-Backbone interact. energy: -0.618 local terms energy: -165.742488 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -18.784 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: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -210.516710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.516710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.516710 (E_RNA) where: Base-Base interactions energy: -77.470 where: short stacking energy: -72.697 Base-Backbone interact. energy: 0.075 local terms energy: -133.121151 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: 2.237 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: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -191.483149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.483149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.483149 (E_RNA) where: Base-Base interactions energy: -68.463 where: short stacking energy: -54.253 Base-Backbone interact. energy: -1.871 local terms energy: -121.149162 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: 5.600 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: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -811.763948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.763948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.763948 (E_RNA) where: Base-Base interactions energy: -549.226 where: short stacking energy: -242.378 Base-Backbone interact. energy: -2.689 local terms energy: -259.848300 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -39.111 tors. eta vs tors. theta energy: -73.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -768.922104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.922104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.922104 (E_RNA) where: Base-Base interactions energy: -530.029 where: short stacking energy: -233.601 Base-Backbone interact. energy: 0.405 local terms energy: -239.297338 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -71.464 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: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -745.778190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.778190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.778190 (E_RNA) where: Base-Base interactions energy: -514.885 where: short stacking energy: -231.427 Base-Backbone interact. energy: 0.102 local terms energy: -230.995653 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -67.312 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: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -665.152620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.152620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.152620 (E_RNA) where: Base-Base interactions energy: -445.175 where: short stacking energy: -181.776 Base-Backbone interact. energy: -1.167 local terms energy: -218.810375 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -51.117 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -56.472 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: 329 Temperature: 1.100000 Total energy: -635.580113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.580113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.580113 (E_RNA) where: Base-Base interactions energy: -420.943 where: short stacking energy: -205.860 Base-Backbone interact. energy: -0.640 local terms energy: -213.996595 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -59.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -534.582751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.582751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.582751 (E_RNA) where: Base-Base interactions energy: -341.094 where: short stacking energy: -162.684 Base-Backbone interact. energy: -2.904 local terms energy: -190.584196 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -29.189 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: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -453.695368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.695368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.695368 (E_RNA) where: Base-Base interactions energy: -294.235 where: short stacking energy: -138.616 Base-Backbone interact. energy: -0.632 local terms energy: -158.829069 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -26.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -360.317833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.317833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.317833 (E_RNA) where: Base-Base interactions energy: -205.315 where: short stacking energy: -100.858 Base-Backbone interact. energy: -2.705 local terms energy: -152.297083 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -13.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -235.659733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.659733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.659733 (E_RNA) where: Base-Base interactions energy: -106.932 where: short stacking energy: -60.794 Base-Backbone interact. energy: -0.506 local terms energy: -128.221654 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -7.807 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: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -191.417313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.417313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.417313 (E_RNA) where: Base-Base interactions energy: -73.951 where: short stacking energy: -64.302 Base-Backbone interact. energy: -2.192 local terms energy: -115.275017 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: 4.131 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: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -788.555734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.555734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.555734 (E_RNA) where: Base-Base interactions energy: -533.796 where: short stacking energy: -241.466 Base-Backbone interact. energy: -0.939 local terms energy: -253.821206 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -51.590 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -73.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -780.616342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.616342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.616342 (E_RNA) where: Base-Base interactions energy: -532.375 where: short stacking energy: -247.678 Base-Backbone interact. energy: 0.051 local terms energy: -248.292410 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -79.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -747.857859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.857859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.857859 (E_RNA) where: Base-Base interactions energy: -503.363 where: short stacking energy: -227.577 Base-Backbone interact. energy: 0.425 local terms energy: -244.920589 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -53.249 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -69.921 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: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -672.997761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.997761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.997761 (E_RNA) where: Base-Base interactions energy: -438.764 where: short stacking energy: -198.015 Base-Backbone interact. energy: -1.003 local terms energy: -233.230859 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -57.440 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: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -601.285236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.285236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.285236 (E_RNA) where: Base-Base interactions energy: -398.825 where: short stacking energy: -183.164 Base-Backbone interact. energy: -0.361 local terms energy: -202.099599 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -48.052 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: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -545.743020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.743020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.743020 (E_RNA) where: Base-Base interactions energy: -357.167 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.873 local terms energy: -187.703381 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -38.000 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: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -429.130897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.130897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.130897 (E_RNA) where: Base-Base interactions energy: -257.551 where: short stacking energy: -124.205 Base-Backbone interact. energy: -0.654 local terms energy: -170.926186 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -23.888 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: 330 Temperature: 1.250000 Total energy: -327.479238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.479238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.479238 (E_RNA) where: Base-Base interactions energy: -186.346 where: short stacking energy: -85.421 Base-Backbone interact. energy: 5.404 local terms energy: -146.537821 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -4.522 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: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -254.380226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.380226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.380226 (E_RNA) where: Base-Base interactions energy: -132.869 where: short stacking energy: -76.998 Base-Backbone interact. energy: 1.531 local terms energy: -123.042576 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -2.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -199.621605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.621605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.621605 (E_RNA) where: Base-Base interactions energy: -61.620 where: short stacking energy: -50.786 Base-Backbone interact. energy: 0.092 local terms energy: -138.093628 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: 4.620 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: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -779.176716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.176716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.176716 (E_RNA) where: Base-Base interactions energy: -521.397 where: short stacking energy: -229.787 Base-Backbone interact. energy: -0.245 local terms energy: -257.534900 where: bonds (distance) C4'-P energy: -49.665 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -70.853 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: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -771.100672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.100672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.100672 (E_RNA) where: Base-Base interactions energy: -534.981 where: short stacking energy: -240.935 Base-Backbone interact. energy: 1.655 local terms energy: -237.775173 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -71.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -739.176465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.176465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.176465 (E_RNA) where: Base-Base interactions energy: -496.099 where: short stacking energy: -222.583 Base-Backbone interact. energy: -1.308 local terms energy: -241.768830 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -54.277 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -65.416 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: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -671.396344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.396344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.396344 (E_RNA) where: Base-Base interactions energy: -438.069 where: short stacking energy: -197.553 Base-Backbone interact. energy: -1.417 local terms energy: -231.909640 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -60.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -609.193235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.193235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.193235 (E_RNA) where: Base-Base interactions energy: -423.594 where: short stacking energy: -161.434 Base-Backbone interact. energy: -0.576 local terms energy: -185.023282 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -39.397 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: 331 Temperature: 1.150000 Total energy: -555.130282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.130282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.130282 (E_RNA) where: Base-Base interactions energy: -359.106 where: short stacking energy: -167.120 Base-Backbone interact. energy: 3.026 local terms energy: -199.050293 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -411.514966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.514966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.514966 (E_RNA) where: Base-Base interactions energy: -240.866 where: short stacking energy: -125.391 Base-Backbone interact. energy: -0.515 local terms energy: -170.133473 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -20.121 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: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -330.226651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.226651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.226651 (E_RNA) where: Base-Base interactions energy: -175.836 where: short stacking energy: -105.638 Base-Backbone interact. energy: 0.386 local terms energy: -154.775945 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -12.279 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: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -263.144745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.144745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.144745 (E_RNA) where: Base-Base interactions energy: -103.333 where: short stacking energy: -67.919 Base-Backbone interact. energy: -1.995 local terms energy: -157.816542 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: 1.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -208.068306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.068306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.068306 (E_RNA) where: Base-Base interactions energy: -78.924 where: short stacking energy: -69.687 Base-Backbone interact. energy: 1.575 local terms energy: -130.720004 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -1.878 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: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -797.212406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.212406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.212406 (E_RNA) where: Base-Base interactions energy: -533.079 where: short stacking energy: -231.637 Base-Backbone interact. energy: -1.451 local terms energy: -262.682405 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -51.566 flat angles C4'-P-C4' energy: -52.915 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -72.828 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: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -760.456456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.456456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.456456 (E_RNA) where: Base-Base interactions energy: -515.967 where: short stacking energy: -233.063 Base-Backbone interact. energy: -0.902 local terms energy: -243.587356 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -71.420 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: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -738.546099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.546099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.546099 (E_RNA) where: Base-Base interactions energy: -495.337 where: short stacking energy: -237.225 Base-Backbone interact. energy: 0.473 local terms energy: -243.681912 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -70.869 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: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -649.434672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.434672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.434672 (E_RNA) where: Base-Base interactions energy: -434.190 where: short stacking energy: -184.426 Base-Backbone interact. energy: -0.165 local terms energy: -215.079749 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -598.636465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.636465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.636465 (E_RNA) where: Base-Base interactions energy: -408.074 where: short stacking energy: -198.844 Base-Backbone interact. energy: -1.237 local terms energy: -189.325482 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -50.578 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: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -584.093474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.093474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.093474 (E_RNA) where: Base-Base interactions energy: -411.477 where: short stacking energy: -166.593 Base-Backbone interact. energy: -0.406 local terms energy: -172.209632 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -40.449 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: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -404.727952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.727952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.727952 (E_RNA) where: Base-Base interactions energy: -248.432 where: short stacking energy: -116.781 Base-Backbone interact. energy: -0.241 local terms energy: -156.054893 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -24.387 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: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -301.585542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.585542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.585542 (E_RNA) where: Base-Base interactions energy: -137.880 where: short stacking energy: -97.183 Base-Backbone interact. energy: -0.756 local terms energy: -162.949282 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -8.396 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: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -261.839129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.839129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.839129 (E_RNA) where: Base-Base interactions energy: -133.482 where: short stacking energy: -69.870 Base-Backbone interact. energy: -0.751 local terms energy: -127.606488 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -11.553 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: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -210.047354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.047354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.047354 (E_RNA) where: Base-Base interactions energy: -92.831 where: short stacking energy: -79.641 Base-Backbone interact. energy: -0.189 local terms energy: -117.027707 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -5.638 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: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -815.534097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.534097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.534097 (E_RNA) where: Base-Base interactions energy: -551.224 where: short stacking energy: -234.348 Base-Backbone interact. energy: -0.692 local terms energy: -263.618185 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -53.631 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -74.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -738.841748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.841748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.841748 (E_RNA) where: Base-Base interactions energy: -501.949 where: short stacking energy: -217.612 Base-Backbone interact. energy: -0.006 local terms energy: -236.886233 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -69.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -725.152189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.152189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.152189 (E_RNA) where: Base-Base interactions energy: -504.787 where: short stacking energy: -214.227 Base-Backbone interact. energy: -0.724 local terms energy: -219.640347 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -64.295 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: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -685.747712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.747712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.747712 (E_RNA) where: Base-Base interactions energy: -467.909 where: short stacking energy: -206.678 Base-Backbone interact. energy: -0.149 local terms energy: -217.689629 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -64.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -619.694514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.694514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.694514 (E_RNA) where: Base-Base interactions energy: -419.542 where: short stacking energy: -181.798 Base-Backbone interact. energy: -1.573 local terms energy: -198.578621 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -53.260 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: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -556.864917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.864917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.864917 (E_RNA) where: Base-Base interactions energy: -364.173 where: short stacking energy: -152.688 Base-Backbone interact. energy: -0.865 local terms energy: -191.826381 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -43.237 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: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -398.148514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.148514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.148514 (E_RNA) where: Base-Base interactions energy: -239.550 where: short stacking energy: -111.200 Base-Backbone interact. energy: 0.565 local terms energy: -159.163746 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -275.425732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.425732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.425732 (E_RNA) where: Base-Base interactions energy: -131.247 where: short stacking energy: -70.906 Base-Backbone interact. energy: -0.260 local terms energy: -143.918138 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -2.968 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: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -283.328692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.328692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.328692 (E_RNA) where: Base-Base interactions energy: -135.868 where: short stacking energy: -87.969 Base-Backbone interact. energy: -1.517 local terms energy: -145.943819 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -4.579 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: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -222.609934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.609934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.609934 (E_RNA) where: Base-Base interactions energy: -76.658 where: short stacking energy: -74.660 Base-Backbone interact. energy: 1.531 local terms energy: -147.483054 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -11.352 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: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -803.418437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.418437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.418437 (E_RNA) where: Base-Base interactions energy: -550.067 where: short stacking energy: -245.535 Base-Backbone interact. energy: -0.642 local terms energy: -252.709022 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -53.149 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -69.006 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: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -757.427515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.427515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.427515 (E_RNA) where: Base-Base interactions energy: -505.775 where: short stacking energy: -231.784 Base-Backbone interact. energy: 0.169 local terms energy: -251.821166 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -66.923 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: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -722.521911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.521911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.521911 (E_RNA) where: Base-Base interactions energy: -489.459 where: short stacking energy: -219.819 Base-Backbone interact. energy: -2.347 local terms energy: -230.716263 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -65.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -704.352723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.352723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.352723 (E_RNA) where: Base-Base interactions energy: -485.092 where: short stacking energy: -214.809 Base-Backbone interact. energy: 0.998 local terms energy: -220.259198 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -63.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -632.360464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.360464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.360464 (E_RNA) where: Base-Base interactions energy: -417.044 where: short stacking energy: -194.121 Base-Backbone interact. energy: -1.530 local terms energy: -213.786125 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -44.683 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -53.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -619.044590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.044590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.044590 (E_RNA) where: Base-Base interactions energy: -429.225 where: short stacking energy: -184.984 Base-Backbone interact. energy: -1.021 local terms energy: -188.798403 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -434.383578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.383578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.383578 (E_RNA) where: Base-Base interactions energy: -272.427 where: short stacking energy: -126.160 Base-Backbone interact. energy: -0.894 local terms energy: -161.062247 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -24.081 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: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -273.286304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.286304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.286304 (E_RNA) where: Base-Base interactions energy: -127.900 where: short stacking energy: -80.155 Base-Backbone interact. energy: 0.481 local terms energy: -145.867359 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -2.253 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: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -312.802044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.802044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.802044 (E_RNA) where: Base-Base interactions energy: -173.232 where: short stacking energy: -93.668 Base-Backbone interact. energy: -1.402 local terms energy: -138.168356 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -15.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -192.669392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.669392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.669392 (E_RNA) where: Base-Base interactions energy: -77.595 where: short stacking energy: -62.386 Base-Backbone interact. energy: 0.847 local terms energy: -115.921698 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: 7.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -801.765389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.765389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.765389 (E_RNA) where: Base-Base interactions energy: -557.383 where: short stacking energy: -235.649 Base-Backbone interact. energy: -0.645 local terms energy: -243.737085 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -73.109 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: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -742.991239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.991239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.991239 (E_RNA) where: Base-Base interactions energy: -506.816 where: short stacking energy: -226.394 Base-Backbone interact. energy: -0.680 local terms energy: -235.495006 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -67.711 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: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -704.473184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.473184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.473184 (E_RNA) where: Base-Base interactions energy: -474.096 where: short stacking energy: -227.341 Base-Backbone interact. energy: -1.126 local terms energy: -229.251191 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -63.726 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: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -686.654879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.654879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.654879 (E_RNA) where: Base-Base interactions energy: -474.802 where: short stacking energy: -201.506 Base-Backbone interact. energy: -0.335 local terms energy: -211.518332 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -51.956 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: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -614.771262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.771262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.771262 (E_RNA) where: Base-Base interactions energy: -413.446 where: short stacking energy: -184.555 Base-Backbone interact. energy: -0.698 local terms energy: -200.626733 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -618.431328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.431328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.431328 (E_RNA) where: Base-Base interactions energy: -418.121 where: short stacking energy: -178.291 Base-Backbone interact. energy: 1.543 local terms energy: -201.852991 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -45.595 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: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -403.146660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.146660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.146660 (E_RNA) where: Base-Base interactions energy: -239.984 where: short stacking energy: -117.091 Base-Backbone interact. energy: -0.824 local terms energy: -162.338653 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -23.121 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: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -309.962223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.962223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.962223 (E_RNA) where: Base-Base interactions energy: -155.556 where: short stacking energy: -91.418 Base-Backbone interact. energy: -0.802 local terms energy: -153.604275 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -14.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -274.099321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.099321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.099321 (E_RNA) where: Base-Base interactions energy: -159.246 where: short stacking energy: -87.264 Base-Backbone interact. energy: -1.551 local terms energy: -113.302173 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: 4.142 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: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -197.984661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.984661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.984661 (E_RNA) where: Base-Base interactions energy: -65.479 where: short stacking energy: -56.763 Base-Backbone interact. energy: -0.319 local terms energy: -132.186601 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -5.647 tors. eta vs tors. theta energy: -5.763 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: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -803.078956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.078956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.078956 (E_RNA) where: Base-Base interactions energy: -544.043 where: short stacking energy: -235.151 Base-Backbone interact. energy: -0.601 local terms energy: -258.434686 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -52.345 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -73.529 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: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -770.817938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.817938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.817938 (E_RNA) where: Base-Base interactions energy: -530.331 where: short stacking energy: -228.887 Base-Backbone interact. energy: -0.167 local terms energy: -240.319200 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -70.067 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: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -714.007571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.007571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.007571 (E_RNA) where: Base-Base interactions energy: -491.527 where: short stacking energy: -229.815 Base-Backbone interact. energy: -1.512 local terms energy: -220.969295 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -61.573 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: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -676.791840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.791840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.791840 (E_RNA) where: Base-Base interactions energy: -450.670 where: short stacking energy: -195.229 Base-Backbone interact. energy: -0.545 local terms energy: -225.576499 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -60.748 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: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -605.304668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.304668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.304668 (E_RNA) where: Base-Base interactions energy: -403.818 where: short stacking energy: -174.888 Base-Backbone interact. energy: -2.043 local terms energy: -199.443667 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -55.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -607.493899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.493899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.493899 (E_RNA) where: Base-Base interactions energy: -396.505 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.071 local terms energy: -210.918119 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -37.174 tors. eta vs tors. theta energy: -44.946 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: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -369.901793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.901793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.901793 (E_RNA) where: Base-Base interactions energy: -206.380 where: short stacking energy: -126.310 Base-Backbone interact. energy: 0.380 local terms energy: -163.902006 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -26.767 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: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -364.528727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.528727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.528727 (E_RNA) where: Base-Base interactions energy: -196.139 where: short stacking energy: -100.740 Base-Backbone interact. energy: -2.002 local terms energy: -166.387497 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -22.840 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: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -229.610995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.610995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.610995 (E_RNA) where: Base-Base interactions energy: -99.498 where: short stacking energy: -84.606 Base-Backbone interact. energy: -2.602 local terms energy: -127.511814 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -4.463 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: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -222.470114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.470114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.470114 (E_RNA) where: Base-Base interactions energy: -79.051 where: short stacking energy: -76.165 Base-Backbone interact. energy: -1.356 local terms energy: -142.063900 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -2.283 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: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -792.737675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.737675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.737675 (E_RNA) where: Base-Base interactions energy: -533.573 where: short stacking energy: -238.793 Base-Backbone interact. energy: -1.834 local terms energy: -257.329924 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -66.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -735.095852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.095852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.095852 (E_RNA) where: Base-Base interactions energy: -489.355 where: short stacking energy: -223.558 Base-Backbone interact. energy: -1.280 local terms energy: -244.460044 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -53.358 flat angles P-C4'-P energy: -37.077 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: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -708.008596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.008596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.008596 (E_RNA) where: Base-Base interactions energy: -466.386 where: short stacking energy: -218.615 Base-Backbone interact. energy: -0.854 local terms energy: -240.768497 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -41.633 tors. eta vs tors. theta energy: -63.638 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: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -674.020257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.020257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.020257 (E_RNA) where: Base-Base interactions energy: -450.880 where: short stacking energy: -205.117 Base-Backbone interact. energy: -0.342 local terms energy: -222.798379 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -60.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -645.152352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.152352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.152352 (E_RNA) where: Base-Base interactions energy: -438.025 where: short stacking energy: -187.792 Base-Backbone interact. energy: -0.855 local terms energy: -206.272863 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -49.632 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: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -620.391960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.391960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.391960 (E_RNA) where: Base-Base interactions energy: -430.159 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.909 local terms energy: -189.324010 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -33.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -382.169508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.169508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.169508 (E_RNA) where: Base-Base interactions energy: -209.031 where: short stacking energy: -128.334 Base-Backbone interact. energy: 1.037 local terms energy: -174.175708 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -27.516 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: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -367.315394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.315394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.315394 (E_RNA) where: Base-Base interactions energy: -221.792 where: short stacking energy: -122.185 Base-Backbone interact. energy: 2.922 local terms energy: -148.445222 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -20.925 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: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -233.035754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.035754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.035754 (E_RNA) where: Base-Base interactions energy: -109.276 where: short stacking energy: -72.094 Base-Backbone interact. energy: 3.306 local terms energy: -127.065446 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -2.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -203.619434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.619434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.619434 (E_RNA) where: Base-Base interactions energy: -70.194 where: short stacking energy: -67.524 Base-Backbone interact. energy: 0.108 local terms energy: -133.533836 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -0.755 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: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -799.373741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.373741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.373741 (E_RNA) where: Base-Base interactions energy: -554.308 where: short stacking energy: -230.492 Base-Backbone interact. energy: -0.209 local terms energy: -244.856008 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -71.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -735.416440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.416440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.416440 (E_RNA) where: Base-Base interactions energy: -509.588 where: short stacking energy: -220.789 Base-Backbone interact. energy: -1.013 local terms energy: -224.815430 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -55.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -733.768037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.768037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.768037 (E_RNA) where: Base-Base interactions energy: -509.067 where: short stacking energy: -230.183 Base-Backbone interact. energy: -1.678 local terms energy: -223.023447 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -59.862 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: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -690.254531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.254531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.254531 (E_RNA) where: Base-Base interactions energy: -476.218 where: short stacking energy: -198.859 Base-Backbone interact. energy: -0.916 local terms energy: -213.120395 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -55.418 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: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -646.098653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.098653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.098653 (E_RNA) where: Base-Base interactions energy: -447.787 where: short stacking energy: -191.049 Base-Backbone interact. energy: -2.574 local terms energy: -195.737630 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -44.287 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: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -636.075186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.075186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.075186 (E_RNA) where: Base-Base interactions energy: -424.333 where: short stacking energy: -189.663 Base-Backbone interact. energy: -2.505 local terms energy: -209.237246 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -57.926 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: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -393.795088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.795088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.795088 (E_RNA) where: Base-Base interactions energy: -223.201 where: short stacking energy: -123.574 Base-Backbone interact. energy: 1.334 local terms energy: -171.928403 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -20.456 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: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -320.167074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.167074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.167074 (E_RNA) where: Base-Base interactions energy: -172.664 where: short stacking energy: -101.301 Base-Backbone interact. energy: -0.681 local terms energy: -146.822429 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -16.503 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: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -246.197369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.197369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.197369 (E_RNA) where: Base-Base interactions energy: -90.237 where: short stacking energy: -64.601 Base-Backbone interact. energy: -0.439 local terms energy: -155.522031 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -5.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -206.502541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.502541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.502541 (E_RNA) where: Base-Base interactions energy: -69.406 where: short stacking energy: -58.373 Base-Backbone interact. energy: -0.376 local terms energy: -136.721311 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -3.838 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: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -785.761046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.761046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.761046 (E_RNA) where: Base-Base interactions energy: -556.190 where: short stacking energy: -232.828 Base-Backbone interact. energy: -0.182 local terms energy: -229.389273 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -71.454 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: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -733.512777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.512777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.512777 (E_RNA) where: Base-Base interactions energy: -501.023 where: short stacking energy: -218.915 Base-Backbone interact. energy: 0.385 local terms energy: -232.875057 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -46.660 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -66.642 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: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -713.456509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.456509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.456509 (E_RNA) where: Base-Base interactions energy: -485.176 where: short stacking energy: -214.780 Base-Backbone interact. energy: -1.353 local terms energy: -226.927016 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -65.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -663.316078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.316078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.316078 (E_RNA) where: Base-Base interactions energy: -437.063 where: short stacking energy: -202.930 Base-Backbone interact. energy: -1.468 local terms energy: -224.784955 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -56.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -616.338488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.338488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.338488 (E_RNA) where: Base-Base interactions energy: -429.376 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.987 local terms energy: -185.974983 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -36.686 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: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -629.303995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.303995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.303995 (E_RNA) where: Base-Base interactions energy: -417.473 where: short stacking energy: -181.373 Base-Backbone interact. energy: -1.475 local terms energy: -210.355658 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -45.201 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -56.403 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: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -356.816940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.816940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.816940 (E_RNA) where: Base-Base interactions energy: -197.389 where: short stacking energy: -113.327 Base-Backbone interact. energy: -0.647 local terms energy: -158.781351 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -21.187 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: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -350.746304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.746304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.746304 (E_RNA) where: Base-Base interactions energy: -170.506 where: short stacking energy: -96.720 Base-Backbone interact. energy: -0.282 local terms energy: -179.958674 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -14.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -209.638778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.638778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.638778 (E_RNA) where: Base-Base interactions energy: -78.861 where: short stacking energy: -58.076 Base-Backbone interact. energy: 0.031 local terms energy: -130.808554 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -5.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -210.596012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.596012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.596012 (E_RNA) where: Base-Base interactions energy: -71.523 where: short stacking energy: -61.214 Base-Backbone interact. energy: -0.496 local terms energy: -138.577661 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -11.768 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: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -783.140130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.140130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.140130 (E_RNA) where: Base-Base interactions energy: -537.699 where: short stacking energy: -219.867 Base-Backbone interact. energy: -0.356 local terms energy: -245.084604 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -64.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -730.177356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.177356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.177356 (E_RNA) where: Base-Base interactions energy: -499.306 where: short stacking energy: -222.590 Base-Backbone interact. energy: -0.461 local terms energy: -230.410049 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -68.641 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: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -725.287263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.287263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.287263 (E_RNA) where: Base-Base interactions energy: -484.159 where: short stacking energy: -218.968 Base-Backbone interact. energy: -0.415 local terms energy: -240.713095 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -67.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -668.610861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.610861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.610861 (E_RNA) where: Base-Base interactions energy: -443.884 where: short stacking energy: -213.278 Base-Backbone interact. energy: -1.834 local terms energy: -222.892552 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -59.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -603.690830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.690830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.690830 (E_RNA) where: Base-Base interactions energy: -404.276 where: short stacking energy: -178.681 Base-Backbone interact. energy: -0.369 local terms energy: -199.045094 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -606.139481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.139481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.139481 (E_RNA) where: Base-Base interactions energy: -420.977 where: short stacking energy: -183.128 Base-Backbone interact. energy: -1.856 local terms energy: -183.306580 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -47.812 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: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -401.154140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.154140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.154140 (E_RNA) where: Base-Base interactions energy: -222.264 where: short stacking energy: -125.247 Base-Backbone interact. energy: 1.389 local terms energy: -180.278373 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -329.022391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.022391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.022391 (E_RNA) where: Base-Base interactions energy: -188.239 where: short stacking energy: -96.445 Base-Backbone interact. energy: -1.494 local terms energy: -139.289695 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -2.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -213.776830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.776830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.776830 (E_RNA) where: Base-Base interactions energy: -75.990 where: short stacking energy: -67.539 Base-Backbone interact. energy: -1.935 local terms energy: -135.852106 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -5.804 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: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -202.209997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.209997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.209997 (E_RNA) where: Base-Base interactions energy: -90.307 where: short stacking energy: -65.048 Base-Backbone interact. energy: -1.424 local terms energy: -110.478345 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: 1.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -788.300015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.300015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.300015 (E_RNA) where: Base-Base interactions energy: -536.978 where: short stacking energy: -240.333 Base-Backbone interact. energy: -0.619 local terms energy: -250.702919 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -53.199 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -73.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -738.811578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.811578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.811578 (E_RNA) where: Base-Base interactions energy: -499.566 where: short stacking energy: -234.567 Base-Backbone interact. energy: 0.074 local terms energy: -239.320418 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -56.038 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -65.337 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: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -734.413750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.413750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.413750 (E_RNA) where: Base-Base interactions energy: -501.176 where: short stacking energy: -217.018 Base-Backbone interact. energy: -0.997 local terms energy: -232.240894 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -65.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -681.515940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.515940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.515940 (E_RNA) where: Base-Base interactions energy: -473.031 where: short stacking energy: -199.494 Base-Backbone interact. energy: -0.602 local terms energy: -207.882945 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -58.251 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: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -635.256000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.256000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.256000 (E_RNA) where: Base-Base interactions energy: -417.989 where: short stacking energy: -189.048 Base-Backbone interact. energy: -0.645 local terms energy: -216.621666 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -46.261 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: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -595.101873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.101873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.101873 (E_RNA) where: Base-Base interactions energy: -397.045 where: short stacking energy: -160.714 Base-Backbone interact. energy: -1.867 local terms energy: -196.190455 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -40.852 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: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -400.071651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.071651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.071651 (E_RNA) where: Base-Base interactions energy: -236.902 where: short stacking energy: -124.555 Base-Backbone interact. energy: -1.816 local terms energy: -161.353211 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -29.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -290.218715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.218715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.218715 (E_RNA) where: Base-Base interactions energy: -147.806 where: short stacking energy: -81.480 Base-Backbone interact. energy: -1.212 local terms energy: -141.200700 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -6.223 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: 341 Temperature: 1.300000 Total energy: -237.335209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.335209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.335209 (E_RNA) where: Base-Base interactions energy: -108.301 where: short stacking energy: -89.564 Base-Backbone interact. energy: -0.540 local terms energy: -128.493444 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -12.761 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: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -202.933440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.933440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.933440 (E_RNA) where: Base-Base interactions energy: -102.811 where: short stacking energy: -70.719 Base-Backbone interact. energy: -2.078 local terms energy: -98.044749 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -0.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -777.104155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.104155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.104155 (E_RNA) where: Base-Base interactions energy: -535.091 where: short stacking energy: -230.143 Base-Backbone interact. energy: -1.034 local terms energy: -240.978795 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -55.858 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -72.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -747.691743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.691743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.691743 (E_RNA) where: Base-Base interactions energy: -501.295 where: short stacking energy: -232.650 Base-Backbone interact. energy: -0.449 local terms energy: -245.947745 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -65.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -753.201436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.201436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.201436 (E_RNA) where: Base-Base interactions energy: -520.833 where: short stacking energy: -222.378 Base-Backbone interact. energy: -2.370 local terms energy: -229.998606 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -67.874 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: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -690.506209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.506209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.506209 (E_RNA) where: Base-Base interactions energy: -470.083 where: short stacking energy: -221.520 Base-Backbone interact. energy: -0.441 local terms energy: -219.982166 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -63.022 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: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -604.119262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.119262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.119262 (E_RNA) where: Base-Base interactions energy: -421.568 where: short stacking energy: -179.807 Base-Backbone interact. energy: -1.276 local terms energy: -181.274991 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -37.353 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: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -581.006993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.006993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.006993 (E_RNA) where: Base-Base interactions energy: -380.628 where: short stacking energy: -174.452 Base-Backbone interact. energy: -0.491 local terms energy: -199.888705 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -48.249 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: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -438.240828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.240828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.240828 (E_RNA) where: Base-Base interactions energy: -266.248 where: short stacking energy: -138.949 Base-Backbone interact. energy: -1.785 local terms energy: -170.208291 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -26.235 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: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -299.634335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.634335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.634335 (E_RNA) where: Base-Base interactions energy: -157.181 where: short stacking energy: -85.810 Base-Backbone interact. energy: 0.100 local terms energy: -142.553734 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -4.472 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: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -218.461548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.461548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.461548 (E_RNA) where: Base-Base interactions energy: -83.309 where: short stacking energy: -58.632 Base-Backbone interact. energy: 1.252 local terms energy: -136.404697 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: 7.177 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: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -204.292787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.292787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.292787 (E_RNA) where: Base-Base interactions energy: -90.954 where: short stacking energy: -51.542 Base-Backbone interact. energy: -0.343 local terms energy: -112.995635 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: 12.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -795.443247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.443247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.443247 (E_RNA) where: Base-Base interactions energy: -528.060 where: short stacking energy: -242.108 Base-Backbone interact. energy: -3.095 local terms energy: -264.288387 where: bonds (distance) C4'-P energy: -48.791 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -77.355 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: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -771.749410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.749410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.749410 (E_RNA) where: Base-Base interactions energy: -543.172 where: short stacking energy: -220.115 Base-Backbone interact. energy: -0.825 local terms energy: -227.752581 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -62.532 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: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -726.003840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.003840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.003840 (E_RNA) where: Base-Base interactions energy: -495.464 where: short stacking energy: -217.504 Base-Backbone interact. energy: 1.681 local terms energy: -232.220651 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -50.935 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -62.382 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: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -684.023899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.023899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.023899 (E_RNA) where: Base-Base interactions energy: -454.980 where: short stacking energy: -202.536 Base-Backbone interact. energy: -2.491 local terms energy: -226.552559 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -36.206 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: 343 Temperature: 1.100000 Total energy: -609.695244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.695244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.695244 (E_RNA) where: Base-Base interactions energy: -417.533 where: short stacking energy: -181.917 Base-Backbone interact. energy: -0.642 local terms energy: -191.519674 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -611.343975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.343975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.343975 (E_RNA) where: Base-Base interactions energy: -410.115 where: short stacking energy: -187.391 Base-Backbone interact. energy: -0.237 local terms energy: -200.991959 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -53.538 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: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -406.810500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.810500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.810500 (E_RNA) where: Base-Base interactions energy: -240.693 where: short stacking energy: -125.881 Base-Backbone interact. energy: 0.785 local terms energy: -166.902425 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -26.984 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: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -301.919777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.919777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.919777 (E_RNA) where: Base-Base interactions energy: -158.509 where: short stacking energy: -98.257 Base-Backbone interact. energy: -0.690 local terms energy: -142.720597 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -12.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -205.795468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.795468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.795468 (E_RNA) where: Base-Base interactions energy: -61.451 where: short stacking energy: -49.388 Base-Backbone interact. energy: 0.149 local terms energy: -144.493673 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -1.820 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: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -233.532585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.532585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.532585 (E_RNA) where: Base-Base interactions energy: -89.859 where: short stacking energy: -73.560 Base-Backbone interact. energy: -1.938 local terms energy: -141.735821 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -777.762164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.762164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.762164 (E_RNA) where: Base-Base interactions energy: -540.135 where: short stacking energy: -242.208 Base-Backbone interact. energy: -1.176 local terms energy: -236.450413 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -67.918 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: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -772.825953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.825953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.825953 (E_RNA) where: Base-Base interactions energy: -512.125 where: short stacking energy: -234.480 Base-Backbone interact. energy: -2.952 local terms energy: -257.748975 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -74.288 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: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -730.418964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.418964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.418964 (E_RNA) where: Base-Base interactions energy: -490.256 where: short stacking energy: -214.053 Base-Backbone interact. energy: -2.155 local terms energy: -238.008067 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -67.909 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: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -688.503996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.503996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.503996 (E_RNA) where: Base-Base interactions energy: -463.966 where: short stacking energy: -203.310 Base-Backbone interact. energy: -1.632 local terms energy: -222.905634 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -56.673 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: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -602.166881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.166881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.166881 (E_RNA) where: Base-Base interactions energy: -412.768 where: short stacking energy: -184.123 Base-Backbone interact. energy: 0.127 local terms energy: -189.526377 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -42.621 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: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -614.242434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.242434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.242434 (E_RNA) where: Base-Base interactions energy: -415.766 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.497 local terms energy: -197.979145 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -436.554858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.554858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.554858 (E_RNA) where: Base-Base interactions energy: -255.567 where: short stacking energy: -131.379 Base-Backbone interact. energy: -0.360 local terms energy: -180.627612 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -25.663 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: 344 Temperature: 1.250000 Total energy: -331.330544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.330544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.330544 (E_RNA) where: Base-Base interactions energy: -181.971 where: short stacking energy: -95.770 Base-Backbone interact. energy: -1.697 local terms energy: -147.663022 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -12.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -239.607898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.607898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.607898 (E_RNA) where: Base-Base interactions energy: -107.886 where: short stacking energy: -56.589 Base-Backbone interact. energy: -0.067 local terms energy: -131.655494 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: 4.165 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: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -217.188642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.188642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.188642 (E_RNA) where: Base-Base interactions energy: -73.269 where: short stacking energy: -50.939 Base-Backbone interact. energy: -0.526 local terms energy: -143.393831 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -17.252 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: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -779.682565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.682565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.682565 (E_RNA) where: Base-Base interactions energy: -528.634 where: short stacking energy: -232.441 Base-Backbone interact. energy: 1.393 local terms energy: -252.441396 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -70.154 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: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -792.646659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.646659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.646659 (E_RNA) where: Base-Base interactions energy: -541.091 where: short stacking energy: -230.347 Base-Backbone interact. energy: 0.110 local terms energy: -251.666415 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -70.227 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: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -715.342883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.342883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.342883 (E_RNA) where: Base-Base interactions energy: -487.843 where: short stacking energy: -218.488 Base-Backbone interact. energy: 0.106 local terms energy: -227.606098 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -64.387 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: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -693.044638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.044638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.044638 (E_RNA) where: Base-Base interactions energy: -462.684 where: short stacking energy: -205.636 Base-Backbone interact. energy: -0.471 local terms energy: -229.890007 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -62.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -620.567538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.567538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.567538 (E_RNA) where: Base-Base interactions energy: -439.202 where: short stacking energy: -191.398 Base-Backbone interact. energy: -1.206 local terms energy: -180.159148 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -51.697 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: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -641.642122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.642122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.642122 (E_RNA) where: Base-Base interactions energy: -451.651 where: short stacking energy: -182.539 Base-Backbone interact. energy: -2.119 local terms energy: -187.872073 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -46.223 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: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -410.900350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.900350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.900350 (E_RNA) where: Base-Base interactions energy: -261.307 where: short stacking energy: -104.078 Base-Backbone interact. energy: -0.792 local terms energy: -148.801581 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -9.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -317.648161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.648161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.648161 (E_RNA) where: Base-Base interactions energy: -147.623 where: short stacking energy: -100.789 Base-Backbone interact. energy: -1.079 local terms energy: -168.946756 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -16.549 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: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -289.239248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.239248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.239248 (E_RNA) where: Base-Base interactions energy: -170.988 where: short stacking energy: -76.106 Base-Backbone interact. energy: -1.032 local terms energy: -117.219300 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -4.095 tors. eta vs tors. theta energy: -1.768 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: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -206.513972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.513972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.513972 (E_RNA) where: Base-Base interactions energy: -72.695 where: short stacking energy: -61.094 Base-Backbone interact. energy: -0.516 local terms energy: -133.303266 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -1.598 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: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -808.541538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.541538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.541538 (E_RNA) where: Base-Base interactions energy: -541.965 where: short stacking energy: -254.456 Base-Backbone interact. energy: 0.242 local terms energy: -266.818702 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -54.379 flat angles P-C4'-P energy: -38.277 tors. eta vs tors. theta energy: -78.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -739.473706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.473706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.473706 (E_RNA) where: Base-Base interactions energy: -501.337 where: short stacking energy: -212.585 Base-Backbone interact. energy: -0.782 local terms energy: -237.355518 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -63.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -722.909551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.909551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.909551 (E_RNA) where: Base-Base interactions energy: -492.456 where: short stacking energy: -220.247 Base-Backbone interact. energy: -0.764 local terms energy: -229.689440 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -63.801 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: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -675.505429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.505429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.505429 (E_RNA) where: Base-Base interactions energy: -450.181 where: short stacking energy: -192.087 Base-Backbone interact. energy: -0.713 local terms energy: -224.611487 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -59.423 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: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -626.636223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.636223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.636223 (E_RNA) where: Base-Base interactions energy: -410.744 where: short stacking energy: -189.142 Base-Backbone interact. energy: -2.611 local terms energy: -213.281359 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -52.048 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: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -610.391366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.391366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.391366 (E_RNA) where: Base-Base interactions energy: -408.267 where: short stacking energy: -180.512 Base-Backbone interact. energy: -0.610 local terms energy: -201.514676 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -47.171 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: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -450.513699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.513699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.513699 (E_RNA) where: Base-Base interactions energy: -295.446 where: short stacking energy: -138.470 Base-Backbone interact. energy: -0.304 local terms energy: -154.764006 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -27.969 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: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -343.141398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.141398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.141398 (E_RNA) where: Base-Base interactions energy: -198.635 where: short stacking energy: -100.956 Base-Backbone interact. energy: -1.152 local terms energy: -143.354443 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -10.308 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: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -217.850584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.850584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.850584 (E_RNA) where: Base-Base interactions energy: -92.320 where: short stacking energy: -67.833 Base-Backbone interact. energy: -0.241 local terms energy: -125.290121 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: 1.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -254.501160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.501160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.501160 (E_RNA) where: Base-Base interactions energy: -111.923 where: short stacking energy: -69.866 Base-Backbone interact. energy: -0.379 local terms energy: -142.199762 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -2.684 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: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -793.478969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.478969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.478969 (E_RNA) where: Base-Base interactions energy: -532.385 where: short stacking energy: -250.020 Base-Backbone interact. energy: -0.417 local terms energy: -260.677850 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -81.092 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: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -751.297889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.297889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.297889 (E_RNA) where: Base-Base interactions energy: -500.224 where: short stacking energy: -227.320 Base-Backbone interact. energy: -1.749 local terms energy: -249.325543 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -53.756 flat angles P-C4'-P energy: -38.563 tors. eta vs tors. theta energy: -69.227 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: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -729.776074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.776074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.776074 (E_RNA) where: Base-Base interactions energy: -503.932 where: short stacking energy: -225.860 Base-Backbone interact. energy: -1.095 local terms energy: -224.749150 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -66.555 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: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -688.543311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.543311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.543311 (E_RNA) where: Base-Base interactions energy: -465.477 where: short stacking energy: -222.951 Base-Backbone interact. energy: -0.585 local terms energy: -222.481406 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -57.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -633.030198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.030198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.030198 (E_RNA) where: Base-Base interactions energy: -422.758 where: short stacking energy: -197.563 Base-Backbone interact. energy: -0.314 local terms energy: -209.957957 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -52.734 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: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -609.566730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.566730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.566730 (E_RNA) where: Base-Base interactions energy: -400.141 where: short stacking energy: -152.172 Base-Backbone interact. energy: -2.686 local terms energy: -206.739725 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -39.976 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: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -415.230053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.230053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.230053 (E_RNA) where: Base-Base interactions energy: -256.785 where: short stacking energy: -115.541 Base-Backbone interact. energy: -1.332 local terms energy: -157.113069 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -17.101 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: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -337.126176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.126176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.126176 (E_RNA) where: Base-Base interactions energy: -186.162 where: short stacking energy: -111.172 Base-Backbone interact. energy: 0.135 local terms energy: -151.099678 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -12.158 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: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -219.069239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.069239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.069239 (E_RNA) where: Base-Base interactions energy: -79.586 where: short stacking energy: -75.237 Base-Backbone interact. energy: -1.062 local terms energy: -138.421658 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -26.567 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: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -194.046282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.046282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.046282 (E_RNA) where: Base-Base interactions energy: -62.468 where: short stacking energy: -51.899 Base-Backbone interact. energy: -1.130 local terms energy: -130.448714 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: 0.984 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: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -782.744728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.744728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.744728 (E_RNA) where: Base-Base interactions energy: -526.121 where: short stacking energy: -238.416 Base-Backbone interact. energy: -0.464 local terms energy: -256.159901 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -69.314 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: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -759.345060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.345060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.345060 (E_RNA) where: Base-Base interactions energy: -517.428 where: short stacking energy: -221.028 Base-Backbone interact. energy: -1.086 local terms energy: -240.831124 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -43.808 tors. eta vs tors. theta energy: -66.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -727.130612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.130612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.130612 (E_RNA) where: Base-Base interactions energy: -492.448 where: short stacking energy: -210.859 Base-Backbone interact. energy: -0.906 local terms energy: -233.776726 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -65.728 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: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -663.093653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.093653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.093653 (E_RNA) where: Base-Base interactions energy: -440.262 where: short stacking energy: -199.386 Base-Backbone interact. energy: -0.994 local terms energy: -221.837556 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -63.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -600.529518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.529518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.529518 (E_RNA) where: Base-Base interactions energy: -399.602 where: short stacking energy: -187.070 Base-Backbone interact. energy: -0.097 local terms energy: -200.831002 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -589.364703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.364703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.364703 (E_RNA) where: Base-Base interactions energy: -395.749 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.739 local terms energy: -192.876563 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -45.401 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: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -364.995475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.995475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.995475 (E_RNA) where: Base-Base interactions energy: -215.273 where: short stacking energy: -127.333 Base-Backbone interact. energy: -0.794 local terms energy: -148.928996 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -17.194 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: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -401.828614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.828614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.828614 (E_RNA) where: Base-Base interactions energy: -260.233 where: short stacking energy: -113.416 Base-Backbone interact. energy: 0.963 local terms energy: -142.558745 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -13.320 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: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -236.404413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.404413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.404413 (E_RNA) where: Base-Base interactions energy: -99.422 where: short stacking energy: -74.619 Base-Backbone interact. energy: -0.647 local terms energy: -136.335542 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -8.619 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: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -204.032759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.032759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.032759 (E_RNA) where: Base-Base interactions energy: -101.443 where: short stacking energy: -78.446 Base-Backbone interact. energy: -1.449 local terms energy: -101.140538 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: 3.805 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: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -801.669532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.669532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.669532 (E_RNA) where: Base-Base interactions energy: -548.885 where: short stacking energy: -232.776 Base-Backbone interact. energy: 0.885 local terms energy: -253.670437 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -72.087 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: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -761.247054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.247054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.247054 (E_RNA) where: Base-Base interactions energy: -529.222 where: short stacking energy: -246.330 Base-Backbone interact. energy: -0.912 local terms energy: -231.113089 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -69.638 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: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -744.206420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.206420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.206420 (E_RNA) where: Base-Base interactions energy: -503.849 where: short stacking energy: -230.657 Base-Backbone interact. energy: -0.644 local terms energy: -239.713840 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -65.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -649.024872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.024872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.024872 (E_RNA) where: Base-Base interactions energy: -435.416 where: short stacking energy: -184.556 Base-Backbone interact. energy: -1.980 local terms energy: -211.628638 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -45.902 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: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -669.063247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.063247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.063247 (E_RNA) where: Base-Base interactions energy: -448.421 where: short stacking energy: -193.948 Base-Backbone interact. energy: -0.348 local terms energy: -220.293985 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -64.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -571.812377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.812377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.812377 (E_RNA) where: Base-Base interactions energy: -386.540 where: short stacking energy: -151.173 Base-Backbone interact. energy: -0.973 local terms energy: -184.298951 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -30.887 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: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -394.355001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.355001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.355001 (E_RNA) where: Base-Base interactions energy: -221.889 where: short stacking energy: -116.216 Base-Backbone interact. energy: -1.111 local terms energy: -171.355093 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -25.345 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: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -388.526160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.526160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.526160 (E_RNA) where: Base-Base interactions energy: -236.285 where: short stacking energy: -104.586 Base-Backbone interact. energy: -1.054 local terms energy: -151.186518 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -11.685 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: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -222.289873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.289873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.289873 (E_RNA) where: Base-Base interactions energy: -72.659 where: short stacking energy: -58.966 Base-Backbone interact. energy: -1.449 local terms energy: -148.182677 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: 0.851 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: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -239.320579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.320579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.320579 (E_RNA) where: Base-Base interactions energy: -115.263 where: short stacking energy: -58.381 Base-Backbone interact. energy: -0.644 local terms energy: -123.413532 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: 6.126 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: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -804.781416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.781416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.781416 (E_RNA) where: Base-Base interactions energy: -549.243 where: short stacking energy: -244.304 Base-Backbone interact. energy: -0.300 local terms energy: -255.238372 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -57.109 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -72.861 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: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -755.995666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.995666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.995666 (E_RNA) where: Base-Base interactions energy: -501.530 where: short stacking energy: -232.090 Base-Backbone interact. energy: -1.054 local terms energy: -253.412371 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -75.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -722.898661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.898661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.898661 (E_RNA) where: Base-Base interactions energy: -489.348 where: short stacking energy: -218.746 Base-Backbone interact. energy: -0.318 local terms energy: -233.233284 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -66.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -656.986979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.986979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.986979 (E_RNA) where: Base-Base interactions energy: -441.950 where: short stacking energy: -196.125 Base-Backbone interact. energy: -1.837 local terms energy: -213.199595 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -51.222 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: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -657.334888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.334888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.334888 (E_RNA) where: Base-Base interactions energy: -443.244 where: short stacking energy: -186.272 Base-Backbone interact. energy: -2.180 local terms energy: -211.910806 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -564.057851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.057851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.057851 (E_RNA) where: Base-Base interactions energy: -364.282 where: short stacking energy: -155.223 Base-Backbone interact. energy: -0.918 local terms energy: -198.858419 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -37.943 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: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -395.148823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.148823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.148823 (E_RNA) where: Base-Base interactions energy: -238.126 where: short stacking energy: -94.373 Base-Backbone interact. energy: -0.720 local terms energy: -156.302125 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -10.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -393.059616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.059616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.059616 (E_RNA) where: Base-Base interactions energy: -220.499 where: short stacking energy: -108.949 Base-Backbone interact. energy: -0.728 local terms energy: -171.833018 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -22.308 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: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -256.017322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.017322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.017322 (E_RNA) where: Base-Base interactions energy: -98.566 where: short stacking energy: -66.294 Base-Backbone interact. energy: -0.082 local terms energy: -157.369245 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -28.132 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: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -192.037422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.037422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.037422 (E_RNA) where: Base-Base interactions energy: -57.630 where: short stacking energy: -52.973 Base-Backbone interact. energy: -0.924 local terms energy: -133.483853 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -0.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -787.534370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.534370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.534370 (E_RNA) where: Base-Base interactions energy: -535.117 where: short stacking energy: -230.682 Base-Backbone interact. energy: 0.620 local terms energy: -253.036814 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -70.858 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: 351 Temperature: 0.950000 Total energy: -750.360946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.360946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.360946 (E_RNA) where: Base-Base interactions energy: -501.796 where: short stacking energy: -211.318 Base-Backbone interact. energy: -1.758 local terms energy: -246.807026 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -62.923 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: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -749.884625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.884625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.884625 (E_RNA) where: Base-Base interactions energy: -498.708 where: short stacking energy: -225.471 Base-Backbone interact. energy: -0.863 local terms energy: -250.313216 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -69.109 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: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -678.820805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.820805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.820805 (E_RNA) where: Base-Base interactions energy: -452.415 where: short stacking energy: -202.502 Base-Backbone interact. energy: -1.594 local terms energy: -224.812415 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -612.671785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.671785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.671785 (E_RNA) where: Base-Base interactions energy: -418.333 where: short stacking energy: -194.872 Base-Backbone interact. energy: 0.593 local terms energy: -194.932010 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -47.062 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: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -572.957305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.957305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.957305 (E_RNA) where: Base-Base interactions energy: -383.729 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.166 local terms energy: -189.062819 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -44.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -427.050527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.050527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.050527 (E_RNA) where: Base-Base interactions energy: -257.690 where: short stacking energy: -125.059 Base-Backbone interact. energy: -0.564 local terms energy: -168.796315 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -21.162 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: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -386.239618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.239618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.239618 (E_RNA) where: Base-Base interactions energy: -226.165 where: short stacking energy: -127.960 Base-Backbone interact. energy: -1.523 local terms energy: -158.551906 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -23.186 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: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -249.678895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.678895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.678895 (E_RNA) where: Base-Base interactions energy: -110.349 where: short stacking energy: -78.722 Base-Backbone interact. energy: 0.731 local terms energy: -140.061220 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -5.008 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: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -188.178298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.178298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.178298 (E_RNA) where: Base-Base interactions energy: -62.340 where: short stacking energy: -48.523 Base-Backbone interact. energy: 0.375 local terms energy: -126.212736 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: 4.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -795.122153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.122153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.122153 (E_RNA) where: Base-Base interactions energy: -537.244 where: short stacking energy: -232.014 Base-Backbone interact. energy: -0.579 local terms energy: -257.298901 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -52.209 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -74.238 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: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -747.684568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.684568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.684568 (E_RNA) where: Base-Base interactions energy: -501.989 where: short stacking energy: -231.971 Base-Backbone interact. energy: -0.501 local terms energy: -245.194333 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -41.073 tors. eta vs tors. theta energy: -69.356 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: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -723.383134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.383134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.383134 (E_RNA) where: Base-Base interactions energy: -493.382 where: short stacking energy: -210.409 Base-Backbone interact. energy: -0.888 local terms energy: -229.112645 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -65.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -728.054015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.054015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.054015 (E_RNA) where: Base-Base interactions energy: -498.987 where: short stacking energy: -215.080 Base-Backbone interact. energy: -0.429 local terms energy: -228.637830 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -62.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -611.654315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.654315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.654315 (E_RNA) where: Base-Base interactions energy: -410.597 where: short stacking energy: -167.534 Base-Backbone interact. energy: -1.514 local terms energy: -199.543137 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -560.227617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.227617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.227617 (E_RNA) where: Base-Base interactions energy: -372.233 where: short stacking energy: -158.725 Base-Backbone interact. energy: -1.969 local terms energy: -186.025138 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -40.195 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: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -415.160157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.160157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.160157 (E_RNA) where: Base-Base interactions energy: -245.539 where: short stacking energy: -111.838 Base-Backbone interact. energy: -1.065 local terms energy: -168.556011 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -20.917 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: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -330.710261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.710261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.710261 (E_RNA) where: Base-Base interactions energy: -186.557 where: short stacking energy: -108.420 Base-Backbone interact. energy: -1.570 local terms energy: -142.583056 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -19.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -231.370505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.370505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.370505 (E_RNA) where: Base-Base interactions energy: -89.166 where: short stacking energy: -72.770 Base-Backbone interact. energy: -0.373 local terms energy: -141.831117 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: 1.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -211.274934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.274934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.274934 (E_RNA) where: Base-Base interactions energy: -57.607 where: short stacking energy: -55.181 Base-Backbone interact. energy: -0.617 local terms energy: -153.050841 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -7.729 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: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -803.310038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.310038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.310038 (E_RNA) where: Base-Base interactions energy: -549.579 where: short stacking energy: -256.859 Base-Backbone interact. energy: -0.931 local terms energy: -252.799888 where: bonds (distance) C4'-P energy: -49.438 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -77.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -759.373652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.373652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.373652 (E_RNA) where: Base-Base interactions energy: -520.192 where: short stacking energy: -232.091 Base-Backbone interact. energy: -0.835 local terms energy: -238.346486 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -70.800 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: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -717.836038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.836038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.836038 (E_RNA) where: Base-Base interactions energy: -488.058 where: short stacking energy: -213.809 Base-Backbone interact. energy: -0.608 local terms energy: -229.170042 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -57.078 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: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -610.345886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.345886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.345886 (E_RNA) where: Base-Base interactions energy: -414.763 where: short stacking energy: -185.570 Base-Backbone interact. energy: 0.209 local terms energy: -195.792126 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -52.620 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: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -706.146564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.146564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.146564 (E_RNA) where: Base-Base interactions energy: -476.794 where: short stacking energy: -190.535 Base-Backbone interact. energy: -1.032 local terms energy: -228.320724 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -61.897 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: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -572.143543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.143543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.143543 (E_RNA) where: Base-Base interactions energy: -384.150 where: short stacking energy: -174.223 Base-Backbone interact. energy: -0.231 local terms energy: -187.762563 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -41.705 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: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -447.969970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.969970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.969970 (E_RNA) where: Base-Base interactions energy: -274.410 where: short stacking energy: -107.687 Base-Backbone interact. energy: 0.000 local terms energy: -173.560439 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -20.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -379.353486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.353486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.353486 (E_RNA) where: Base-Base interactions energy: -228.510 where: short stacking energy: -125.334 Base-Backbone interact. energy: 2.616 local terms energy: -153.460013 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -217.698150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.698150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.698150 (E_RNA) where: Base-Base interactions energy: -84.946 where: short stacking energy: -65.455 Base-Backbone interact. energy: -0.772 local terms energy: -131.979559 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: 5.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -193.102132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.102132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.102132 (E_RNA) where: Base-Base interactions energy: -60.685 where: short stacking energy: -49.601 Base-Backbone interact. energy: 0.717 local terms energy: -133.133895 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: 3.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -799.328807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.328807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.328807 (E_RNA) where: Base-Base interactions energy: -556.289 where: short stacking energy: -246.635 Base-Backbone interact. energy: -0.909 local terms energy: -242.131444 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -77.551 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: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -762.135979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.135979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.135979 (E_RNA) where: Base-Base interactions energy: -517.427 where: short stacking energy: -230.859 Base-Backbone interact. energy: -0.767 local terms energy: -243.942028 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -54.793 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -69.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -701.245896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.245896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.245896 (E_RNA) where: Base-Base interactions energy: -480.596 where: short stacking energy: -209.562 Base-Backbone interact. energy: -1.327 local terms energy: -219.322965 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -53.211 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -54.559 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: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -659.634436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.634436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.634436 (E_RNA) where: Base-Base interactions energy: -439.066 where: short stacking energy: -187.433 Base-Backbone interact. energy: -1.191 local terms energy: -219.378050 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -31.311 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: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -702.197986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.197986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.197986 (E_RNA) where: Base-Base interactions energy: -466.603 where: short stacking energy: -202.308 Base-Backbone interact. energy: -1.800 local terms energy: -233.794163 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -64.010 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: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -582.756958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.756958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.756958 (E_RNA) where: Base-Base interactions energy: -400.451 where: short stacking energy: -176.184 Base-Backbone interact. energy: -1.728 local terms energy: -180.577433 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -39.331 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: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -451.341903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.341903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.341903 (E_RNA) where: Base-Base interactions energy: -278.470 where: short stacking energy: -137.029 Base-Backbone interact. energy: -1.029 local terms energy: -171.842725 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -24.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -421.216263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.216263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.216263 (E_RNA) where: Base-Base interactions energy: -264.737 where: short stacking energy: -131.757 Base-Backbone interact. energy: -0.456 local terms energy: -156.022935 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -21.556 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: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -215.927498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.927498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.927498 (E_RNA) where: Base-Base interactions energy: -91.503 where: short stacking energy: -41.278 Base-Backbone interact. energy: -2.140 local terms energy: -122.284337 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: 12.278 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: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -218.471869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.471869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.471869 (E_RNA) where: Base-Base interactions energy: -84.705 where: short stacking energy: -72.783 Base-Backbone interact. energy: -2.009 local terms energy: -131.757569 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: 6.805 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: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -799.110372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.110372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.110372 (E_RNA) where: Base-Base interactions energy: -537.914 where: short stacking energy: -234.131 Base-Backbone interact. energy: -0.163 local terms energy: -261.033651 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -76.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -757.409448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.409448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.409448 (E_RNA) where: Base-Base interactions energy: -516.066 where: short stacking energy: -230.479 Base-Backbone interact. energy: -0.839 local terms energy: -240.505220 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -67.579 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: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -700.966299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.966299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.966299 (E_RNA) where: Base-Base interactions energy: -468.271 where: short stacking energy: -212.251 Base-Backbone interact. energy: -1.468 local terms energy: -231.227463 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -58.476 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: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -718.479524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.479524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.479524 (E_RNA) where: Base-Base interactions energy: -492.354 where: short stacking energy: -218.353 Base-Backbone interact. energy: 3.015 local terms energy: -229.140401 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -68.484 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: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -650.947607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.947607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.947607 (E_RNA) where: Base-Base interactions energy: -432.231 where: short stacking energy: -192.191 Base-Backbone interact. energy: -0.321 local terms energy: -218.395328 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -48.388 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -53.048 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: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -575.953716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.953716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.953716 (E_RNA) where: Base-Base interactions energy: -374.035 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.327 local terms energy: -201.591616 where: bonds (distance) C4'-P energy: -49.749 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -39.120 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: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -484.134261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.134261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.134261 (E_RNA) where: Base-Base interactions energy: -296.024 where: short stacking energy: -150.758 Base-Backbone interact. energy: -0.934 local terms energy: -187.176300 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -52.632 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -29.686 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: 355 Temperature: 1.250000 Total energy: -411.608972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.608972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.608972 (E_RNA) where: Base-Base interactions energy: -257.092 where: short stacking energy: -109.708 Base-Backbone interact. energy: -1.830 local terms energy: -152.686385 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -19.112 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: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -205.818536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.818536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.818536 (E_RNA) where: Base-Base interactions energy: -84.042 where: short stacking energy: -73.350 Base-Backbone interact. energy: -1.432 local terms energy: -120.344700 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: 4.802 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: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -210.555525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.555525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.555525 (E_RNA) where: Base-Base interactions energy: -68.536 where: short stacking energy: -69.525 Base-Backbone interact. energy: -3.991 local terms energy: -138.028348 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -3.823 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: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -798.727586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.727586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.727586 (E_RNA) where: Base-Base interactions energy: -529.965 where: short stacking energy: -240.276 Base-Backbone interact. energy: -0.921 local terms energy: -267.840949 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -80.873 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: 356 Temperature: 0.950000 Total energy: -750.885175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.885175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.885175 (E_RNA) where: Base-Base interactions energy: -511.579 where: short stacking energy: -244.447 Base-Backbone interact. energy: -0.483 local terms energy: -238.822403 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -47.561 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -69.167 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: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -702.522962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.522962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.522962 (E_RNA) where: Base-Base interactions energy: -470.229 where: short stacking energy: -210.155 Base-Backbone interact. energy: -1.389 local terms energy: -230.904285 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -57.362 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: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -716.120733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.120733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.120733 (E_RNA) where: Base-Base interactions energy: -477.657 where: short stacking energy: -192.382 Base-Backbone interact. energy: -0.225 local terms energy: -238.237877 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -35.299 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: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -621.222358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.222358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.222358 (E_RNA) where: Base-Base interactions energy: -409.759 where: short stacking energy: -188.498 Base-Backbone interact. energy: -0.921 local terms energy: -210.542598 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -53.469 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: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -581.774682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.774682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.774682 (E_RNA) where: Base-Base interactions energy: -394.613 where: short stacking energy: -156.211 Base-Backbone interact. energy: -0.993 local terms energy: -186.168330 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -36.124 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: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -470.578608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.578608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.578608 (E_RNA) where: Base-Base interactions energy: -287.337 where: short stacking energy: -144.807 Base-Backbone interact. energy: -1.812 local terms energy: -181.429333 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -35.292 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: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -396.539435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.539435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.539435 (E_RNA) where: Base-Base interactions energy: -246.318 where: short stacking energy: -112.408 Base-Backbone interact. energy: -0.698 local terms energy: -149.523388 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -17.057 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: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -240.825752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.825752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.825752 (E_RNA) where: Base-Base interactions energy: -108.003 where: short stacking energy: -89.718 Base-Backbone interact. energy: 2.857 local terms energy: -135.679506 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -18.893 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: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -206.345004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.345004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.345004 (E_RNA) where: Base-Base interactions energy: -72.915 where: short stacking energy: -56.221 Base-Backbone interact. energy: 0.052 local terms energy: -133.482896 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: 5.230 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: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -812.185558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.185558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.185558 (E_RNA) where: Base-Base interactions energy: -563.584 where: short stacking energy: -241.247 Base-Backbone interact. energy: -0.701 local terms energy: -247.900040 where: bonds (distance) C4'-P energy: -47.686 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -68.960 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: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -745.473663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.473663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.473663 (E_RNA) where: Base-Base interactions energy: -509.078 where: short stacking energy: -247.234 Base-Backbone interact. energy: -1.500 local terms energy: -234.896142 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -73.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -695.733740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.733740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.733740 (E_RNA) where: Base-Base interactions energy: -466.851 where: short stacking energy: -206.030 Base-Backbone interact. energy: -1.647 local terms energy: -227.236093 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -52.838 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -50.235 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: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -712.769804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.769804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.769804 (E_RNA) where: Base-Base interactions energy: -491.202 where: short stacking energy: -227.184 Base-Backbone interact. energy: -0.985 local terms energy: -220.583213 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -65.087 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: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -630.011753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.011753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.011753 (E_RNA) where: Base-Base interactions energy: -421.352 where: short stacking energy: -180.608 Base-Backbone interact. energy: -0.924 local terms energy: -207.735687 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -54.879 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: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -562.690846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.690846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.690846 (E_RNA) where: Base-Base interactions energy: -370.455 where: short stacking energy: -146.545 Base-Backbone interact. energy: -0.855 local terms energy: -191.380591 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -27.061 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: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -464.187143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.187143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.187143 (E_RNA) where: Base-Base interactions energy: -291.415 where: short stacking energy: -144.069 Base-Backbone interact. energy: -0.666 local terms energy: -172.105630 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -34.558 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: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -432.225048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.225048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.225048 (E_RNA) where: Base-Base interactions energy: -278.345 where: short stacking energy: -128.495 Base-Backbone interact. energy: -0.235 local terms energy: -153.644734 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -227.041797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.041797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.041797 (E_RNA) where: Base-Base interactions energy: -77.158 where: short stacking energy: -68.542 Base-Backbone interact. energy: 0.264 local terms energy: -150.147468 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -30.028 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: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -213.887615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.887615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.887615 (E_RNA) where: Base-Base interactions energy: -77.333 where: short stacking energy: -54.929 Base-Backbone interact. energy: -0.111 local terms energy: -136.443633 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: 5.508 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: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -798.782743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.782743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.782743 (E_RNA) where: Base-Base interactions energy: -551.325 where: short stacking energy: -254.418 Base-Backbone interact. energy: -0.126 local terms energy: -247.331636 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -71.162 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: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -740.448940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.448940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.448940 (E_RNA) where: Base-Base interactions energy: -496.221 where: short stacking energy: -241.101 Base-Backbone interact. energy: -0.209 local terms energy: -244.018918 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -72.035 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: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -711.750622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.750622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.750622 (E_RNA) where: Base-Base interactions energy: -475.236 where: short stacking energy: -219.783 Base-Backbone interact. energy: 0.224 local terms energy: -236.738702 where: bonds (distance) C4'-P energy: -50.644 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -57.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -701.659694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.659694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.659694 (E_RNA) where: Base-Base interactions energy: -473.750 where: short stacking energy: -202.047 Base-Backbone interact. energy: -0.415 local terms energy: -227.493786 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -54.475 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: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -576.788703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.788703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.788703 (E_RNA) where: Base-Base interactions energy: -378.452 where: short stacking energy: -171.578 Base-Backbone interact. energy: -2.363 local terms energy: -195.973975 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -601.108171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.108171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.108171 (E_RNA) where: Base-Base interactions energy: -391.514 where: short stacking energy: -175.582 Base-Backbone interact. energy: -0.466 local terms energy: -209.128195 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -50.176 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: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -458.245955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.245955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.245955 (E_RNA) where: Base-Base interactions energy: -269.544 where: short stacking energy: -122.255 Base-Backbone interact. energy: -1.437 local terms energy: -187.265246 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -52.100 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -33.400 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: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -361.987932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.987932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.987932 (E_RNA) where: Base-Base interactions energy: -185.568 where: short stacking energy: -90.369 Base-Backbone interact. energy: -0.064 local terms energy: -176.355301 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -16.219 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: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -246.393520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.393520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.393520 (E_RNA) where: Base-Base interactions energy: -114.596 where: short stacking energy: -77.805 Base-Backbone interact. energy: 0.693 local terms energy: -132.490599 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: 2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -192.296615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.296615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.296615 (E_RNA) where: Base-Base interactions energy: -70.711 where: short stacking energy: -69.497 Base-Backbone interact. energy: -1.016 local terms energy: -120.570025 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -3.009 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: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -796.274423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.274423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.274423 (E_RNA) where: Base-Base interactions energy: -537.577 where: short stacking energy: -235.102 Base-Backbone interact. energy: -0.409 local terms energy: -258.288919 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -40.478 tors. eta vs tors. theta energy: -71.044 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: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -728.820735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.820735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.820735 (E_RNA) where: Base-Base interactions energy: -493.377 where: short stacking energy: -227.383 Base-Backbone interact. energy: -0.989 local terms energy: -234.454421 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -65.405 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: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -734.420851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.420851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.420851 (E_RNA) where: Base-Base interactions energy: -505.953 where: short stacking energy: -208.678 Base-Backbone interact. energy: -0.276 local terms energy: -228.191620 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -38.086 tors. eta vs tors. theta energy: -64.048 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: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -692.132807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.132807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.132807 (E_RNA) where: Base-Base interactions energy: -463.249 where: short stacking energy: -213.827 Base-Backbone interact. energy: -1.038 local terms energy: -227.845168 where: bonds (distance) C4'-P energy: -52.064 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -55.577 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: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -574.779653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.779653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.779653 (E_RNA) where: Base-Base interactions energy: -395.782 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.424 local terms energy: -178.572916 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -39.294 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: 359 Temperature: 1.150000 Total energy: -478.984689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.984689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.984689 (E_RNA) where: Base-Base interactions energy: -308.765 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.306 local terms energy: -169.912991 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -39.971 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: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -551.086562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.086562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.086562 (E_RNA) where: Base-Base interactions energy: -366.972 where: short stacking energy: -169.158 Base-Backbone interact. energy: -0.391 local terms energy: -183.723308 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -37.669 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: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -326.845328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.845328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.845328 (E_RNA) where: Base-Base interactions energy: -192.303 where: short stacking energy: -99.061 Base-Backbone interact. energy: -0.031 local terms energy: -134.510884 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -6.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -351.635483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.635483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.635483 (E_RNA) where: Base-Base interactions energy: -202.232 where: short stacking energy: -86.073 Base-Backbone interact. energy: 1.984 local terms energy: -151.386675 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -14.503 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: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -241.022267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.022267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.022267 (E_RNA) where: Base-Base interactions energy: -110.347 where: short stacking energy: -71.121 Base-Backbone interact. energy: -2.142 local terms energy: -128.533292 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -16.978 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: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -795.453192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.453192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.453192 (E_RNA) where: Base-Base interactions energy: -546.602 where: short stacking energy: -235.859 Base-Backbone interact. energy: -2.185 local terms energy: -246.665453 where: bonds (distance) C4'-P energy: -50.491 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -73.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -721.465686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.465686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.465686 (E_RNA) where: Base-Base interactions energy: -479.814 where: short stacking energy: -227.486 Base-Backbone interact. energy: -2.013 local terms energy: -239.638855 where: bonds (distance) C4'-P energy: -45.190 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -36.135 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: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -740.981530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.981530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.981530 (E_RNA) where: Base-Base interactions energy: -503.988 where: short stacking energy: -211.005 Base-Backbone interact. energy: -0.105 local terms energy: -236.888646 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -64.207 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: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -677.285443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.285443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.285443 (E_RNA) where: Base-Base interactions energy: -460.150 where: short stacking energy: -188.017 Base-Backbone interact. energy: -1.839 local terms energy: -215.297117 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -51.042 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: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -591.610626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.610626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.610626 (E_RNA) where: Base-Base interactions energy: -405.718 where: short stacking energy: -164.382 Base-Backbone interact. energy: 0.191 local terms energy: -186.083815 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -458.721078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.721078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.721078 (E_RNA) where: Base-Base interactions energy: -268.972 where: short stacking energy: -127.778 Base-Backbone interact. energy: -0.343 local terms energy: -189.406417 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -501.215738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.215738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.215738 (E_RNA) where: Base-Base interactions energy: -337.556 where: short stacking energy: -144.872 Base-Backbone interact. energy: 0.317 local terms energy: -163.977395 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -29.934 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: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -321.600047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.600047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.600047 (E_RNA) where: Base-Base interactions energy: -182.841 where: short stacking energy: -108.406 Base-Backbone interact. energy: 4.869 local terms energy: -143.628076 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -9.234 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: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -345.765894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.765894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.765894 (E_RNA) where: Base-Base interactions energy: -206.060 where: short stacking energy: -91.430 Base-Backbone interact. energy: 0.895 local terms energy: -140.601178 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -8.217 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: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -210.510406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.510406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.510406 (E_RNA) where: Base-Base interactions energy: -96.590 where: short stacking energy: -60.829 Base-Backbone interact. energy: 2.803 local terms energy: -116.723894 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: 3.011 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: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -796.387835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.387835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.387835 (E_RNA) where: Base-Base interactions energy: -538.647 where: short stacking energy: -233.554 Base-Backbone interact. energy: -2.264 local terms energy: -255.476389 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -74.258 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: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -765.701194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.701194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.701194 (E_RNA) where: Base-Base interactions energy: -526.150 where: short stacking energy: -217.231 Base-Backbone interact. energy: -1.390 local terms energy: -238.161293 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -62.785 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: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -687.781009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.781009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.781009 (E_RNA) where: Base-Base interactions energy: -446.549 where: short stacking energy: -216.921 Base-Backbone interact. energy: -0.352 local terms energy: -240.880420 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -65.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -648.020083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.020083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.020083 (E_RNA) where: Base-Base interactions energy: -441.785 where: short stacking energy: -194.417 Base-Backbone interact. energy: -1.490 local terms energy: -204.745556 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -48.937 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: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -601.733644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.733644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.733644 (E_RNA) where: Base-Base interactions energy: -417.333 where: short stacking energy: -185.852 Base-Backbone interact. energy: -1.202 local terms energy: -183.198180 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -45.706 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: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -523.060516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.060516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.060516 (E_RNA) where: Base-Base interactions energy: -341.653 where: short stacking energy: -155.002 Base-Backbone interact. energy: -0.644 local terms energy: -180.763265 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -40.495 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -34.122 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: 361 Temperature: 1.200000 Total energy: -423.293606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.293606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.293606 (E_RNA) where: Base-Base interactions energy: -234.515 where: short stacking energy: -127.944 Base-Backbone interact. energy: 0.478 local terms energy: -189.256737 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -26.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -305.158829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.158829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.158829 (E_RNA) where: Base-Base interactions energy: -173.386 where: short stacking energy: -91.271 Base-Backbone interact. energy: 1.466 local terms energy: -133.238771 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -19.032 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: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -262.352524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.352524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.352524 (E_RNA) where: Base-Base interactions energy: -121.724 where: short stacking energy: -70.408 Base-Backbone interact. energy: -0.660 local terms energy: -139.968436 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -4.279 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: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -233.783855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.783855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.783855 (E_RNA) where: Base-Base interactions energy: -85.700 where: short stacking energy: -78.406 Base-Backbone interact. energy: -0.694 local terms energy: -147.389799 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -10.036 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: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -764.810809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.810809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.810809 (E_RNA) where: Base-Base interactions energy: -532.538 where: short stacking energy: -211.887 Base-Backbone interact. energy: -2.446 local terms energy: -229.827137 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -48.647 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -63.756 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: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -783.897132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.897132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.897132 (E_RNA) where: Base-Base interactions energy: -528.544 where: short stacking energy: -239.742 Base-Backbone interact. energy: -1.484 local terms energy: -253.869324 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -77.517 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: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -711.432774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.432774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.432774 (E_RNA) where: Base-Base interactions energy: -471.492 where: short stacking energy: -217.927 Base-Backbone interact. energy: -2.098 local terms energy: -237.842606 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -68.543 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: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -671.683017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.683017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.683017 (E_RNA) where: Base-Base interactions energy: -444.456 where: short stacking energy: -203.726 Base-Backbone interact. energy: -0.763 local terms energy: -226.464110 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -60.066 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: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -598.074334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.074334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.074334 (E_RNA) where: Base-Base interactions energy: -393.361 where: short stacking energy: -172.294 Base-Backbone interact. energy: -2.616 local terms energy: -202.096479 where: bonds (distance) C4'-P energy: -50.311 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -40.356 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: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -559.605242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.605242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.605242 (E_RNA) where: Base-Base interactions energy: -358.768 where: short stacking energy: -181.360 Base-Backbone interact. energy: 0.555 local terms energy: -201.392533 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -57.852 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: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -328.833037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.833037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.833037 (E_RNA) where: Base-Base interactions energy: -175.106 where: short stacking energy: -100.483 Base-Backbone interact. energy: 0.476 local terms energy: -154.202656 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -22.040 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: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -427.482177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.482177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.482177 (E_RNA) where: Base-Base interactions energy: -264.554 where: short stacking energy: -121.249 Base-Backbone interact. energy: 0.703 local terms energy: -163.631174 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -23.377 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: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -293.003307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.003307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.003307 (E_RNA) where: Base-Base interactions energy: -149.162 where: short stacking energy: -90.607 Base-Backbone interact. energy: 4.388 local terms energy: -148.229663 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -7.090 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: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -214.496333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.496333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.496333 (E_RNA) where: Base-Base interactions energy: -89.559 where: short stacking energy: -61.920 Base-Backbone interact. energy: 1.207 local terms energy: -126.144028 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: 0.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -762.681578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.681578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.681578 (E_RNA) where: Base-Base interactions energy: -518.942 where: short stacking energy: -207.643 Base-Backbone interact. energy: 0.382 local terms energy: -244.122009 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -37.393 tors. eta vs tors. theta energy: -60.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -742.280554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.280554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.280554 (E_RNA) where: Base-Base interactions energy: -500.157 where: short stacking energy: -215.815 Base-Backbone interact. energy: -0.799 local terms energy: -241.324505 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -64.370 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: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -772.044767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.044767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.044767 (E_RNA) where: Base-Base interactions energy: -519.772 where: short stacking energy: -218.114 Base-Backbone interact. energy: -2.959 local terms energy: -249.313712 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -75.046 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: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -630.538611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.538611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.538611 (E_RNA) where: Base-Base interactions energy: -405.458 where: short stacking energy: -190.371 Base-Backbone interact. energy: -0.926 local terms energy: -224.155150 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -47.445 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: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -589.934987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.934987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.934987 (E_RNA) where: Base-Base interactions energy: -385.347 where: short stacking energy: -173.338 Base-Backbone interact. energy: -0.039 local terms energy: -204.548799 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -43.659 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: 363 Temperature: 1.150000 Total energy: -555.868070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.868070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.868070 (E_RNA) where: Base-Base interactions energy: -368.154 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.604 local terms energy: -187.109708 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -25.667 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: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -341.527073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.527073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.527073 (E_RNA) where: Base-Base interactions energy: -183.217 where: short stacking energy: -103.704 Base-Backbone interact. energy: -0.495 local terms energy: -157.815427 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -11.613 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: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -369.052516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.052516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.052516 (E_RNA) where: Base-Base interactions energy: -215.764 where: short stacking energy: -107.832 Base-Backbone interact. energy: -0.430 local terms energy: -152.857896 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -9.393 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: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -308.951622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.951622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.951622 (E_RNA) where: Base-Base interactions energy: -170.039 where: short stacking energy: -109.518 Base-Backbone interact. energy: -1.233 local terms energy: -137.680300 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -18.383 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: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -205.533038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.533038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.533038 (E_RNA) where: Base-Base interactions energy: -98.775 where: short stacking energy: -62.770 Base-Backbone interact. energy: 0.119 local terms energy: -106.876198 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: 2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -762.671326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.671326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.671326 (E_RNA) where: Base-Base interactions energy: -510.112 where: short stacking energy: -220.104 Base-Backbone interact. energy: -0.850 local terms energy: -251.710138 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -51.127 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -65.732 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: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -748.632553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.632553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.632553 (E_RNA) where: Base-Base interactions energy: -506.762 where: short stacking energy: -225.178 Base-Backbone interact. energy: -1.156 local terms energy: -240.713665 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -69.288 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: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -759.469173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.469173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.469173 (E_RNA) where: Base-Base interactions energy: -515.811 where: short stacking energy: -227.219 Base-Backbone interact. energy: -0.596 local terms energy: -243.061750 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -68.667 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: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -624.972487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.972487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.972487 (E_RNA) where: Base-Base interactions energy: -407.280 where: short stacking energy: -189.990 Base-Backbone interact. energy: -1.097 local terms energy: -216.595244 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -51.690 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: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -584.880953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.880953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.880953 (E_RNA) where: Base-Base interactions energy: -400.987 where: short stacking energy: -166.054 Base-Backbone interact. energy: -1.468 local terms energy: -182.425888 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -45.645 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: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -548.789422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.789422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.789422 (E_RNA) where: Base-Base interactions energy: -367.989 where: short stacking energy: -156.200 Base-Backbone interact. energy: 2.153 local terms energy: -182.953115 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -33.173 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: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -409.710210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.710210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.710210 (E_RNA) where: Base-Base interactions energy: -230.245 where: short stacking energy: -126.977 Base-Backbone interact. energy: -1.226 local terms energy: -178.240093 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -26.889 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: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -329.409162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.409162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.409162 (E_RNA) where: Base-Base interactions energy: -183.559 where: short stacking energy: -115.540 Base-Backbone interact. energy: 0.141 local terms energy: -145.990518 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -13.414 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: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -296.094300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.094300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.094300 (E_RNA) where: Base-Base interactions energy: -156.354 where: short stacking energy: -94.076 Base-Backbone interact. energy: -0.046 local terms energy: -139.694316 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -20.345 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: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -194.732212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.732212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.732212 (E_RNA) where: Base-Base interactions energy: -64.137 where: short stacking energy: -59.810 Base-Backbone interact. energy: -1.847 local terms energy: -128.748603 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: 4.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -770.160290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.160290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.160290 (E_RNA) where: Base-Base interactions energy: -525.167 where: short stacking energy: -222.255 Base-Backbone interact. energy: -2.540 local terms energy: -242.452793 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -53.052 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -64.126 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: 365 Temperature: 0.950000 Total energy: -750.943797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.943797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.943797 (E_RNA) where: Base-Base interactions energy: -512.582 where: short stacking energy: -243.469 Base-Backbone interact. energy: -0.700 local terms energy: -237.661731 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -68.339 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: 365 Temperature: 1.000000 Total energy: -746.891438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.891438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.891438 (E_RNA) where: Base-Base interactions energy: -509.976 where: short stacking energy: -231.082 Base-Backbone interact. energy: -0.069 local terms energy: -236.846167 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -31.802 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: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -669.991124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.991124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.991124 (E_RNA) where: Base-Base interactions energy: -455.749 where: short stacking energy: -201.650 Base-Backbone interact. energy: -0.921 local terms energy: -213.321418 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -56.802 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: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -622.044764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.044764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.044764 (E_RNA) where: Base-Base interactions energy: -418.039 where: short stacking energy: -189.796 Base-Backbone interact. energy: -1.554 local terms energy: -202.451722 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -45.409 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -551.459946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.459946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.459946 (E_RNA) where: Base-Base interactions energy: -354.255 where: short stacking energy: -148.063 Base-Backbone interact. energy: 0.086 local terms energy: -197.290950 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -406.472858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.472858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.472858 (E_RNA) where: Base-Base interactions energy: -238.611 where: short stacking energy: -114.505 Base-Backbone interact. energy: -0.661 local terms energy: -167.200838 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -22.214 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: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -370.653368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.653368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.653368 (E_RNA) where: Base-Base interactions energy: -217.342 where: short stacking energy: -105.655 Base-Backbone interact. energy: -0.942 local terms energy: -152.368615 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -18.932 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: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -311.190908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.190908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.190908 (E_RNA) where: Base-Base interactions energy: -163.780 where: short stacking energy: -90.631 Base-Backbone interact. energy: -0.422 local terms energy: -146.988707 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -9.953 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: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -203.454518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.454518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.454518 (E_RNA) where: Base-Base interactions energy: -73.009 where: short stacking energy: -67.028 Base-Backbone interact. energy: 1.805 local terms energy: -132.250717 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -10.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -749.661423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.661423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.661423 (E_RNA) where: Base-Base interactions energy: -510.889 where: short stacking energy: -214.001 Base-Backbone interact. energy: -1.387 local terms energy: -237.386005 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -53.539 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -61.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -759.412714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.412714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.412714 (E_RNA) where: Base-Base interactions energy: -512.119 where: short stacking energy: -222.851 Base-Backbone interact. energy: -1.382 local terms energy: -245.911861 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -67.891 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: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -749.502391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.502391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.502391 (E_RNA) where: Base-Base interactions energy: -501.374 where: short stacking energy: -212.075 Base-Backbone interact. energy: -0.582 local terms energy: -247.546064 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -71.081 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: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -660.063836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.063836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.063836 (E_RNA) where: Base-Base interactions energy: -437.940 where: short stacking energy: -201.667 Base-Backbone interact. energy: -0.812 local terms energy: -221.312478 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -63.576 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: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -581.132750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.132750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.132750 (E_RNA) where: Base-Base interactions energy: -394.020 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.328 local terms energy: -186.784647 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -44.872 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: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -584.011237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.011237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.011237 (E_RNA) where: Base-Base interactions energy: -389.231 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.374 local terms energy: -194.406095 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -47.423 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: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -394.828830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.828830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.828830 (E_RNA) where: Base-Base interactions energy: -240.522 where: short stacking energy: -131.601 Base-Backbone interact. energy: -0.014 local terms energy: -154.293248 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -379.342088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.342088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.342088 (E_RNA) where: Base-Base interactions energy: -233.912 where: short stacking energy: -115.008 Base-Backbone interact. energy: 2.553 local terms energy: -147.982437 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -13.969 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: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -274.991119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.991119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.991119 (E_RNA) where: Base-Base interactions energy: -154.808 where: short stacking energy: -94.465 Base-Backbone interact. energy: 0.000 local terms energy: -120.182863 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -2.855 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: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -204.128493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.128493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.128493 (E_RNA) where: Base-Base interactions energy: -78.875 where: short stacking energy: -52.387 Base-Backbone interact. energy: -0.335 local terms energy: -124.918720 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -758.254374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.254374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.254374 (E_RNA) where: Base-Base interactions energy: -526.041 where: short stacking energy: -209.037 Base-Backbone interact. energy: -1.491 local terms energy: -230.721921 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -68.242 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: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -758.919658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.919658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.919658 (E_RNA) where: Base-Base interactions energy: -510.247 where: short stacking energy: -234.004 Base-Backbone interact. energy: -0.815 local terms energy: -247.857855 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -53.515 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -65.907 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: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -763.392995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.392995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.392995 (E_RNA) where: Base-Base interactions energy: -519.431 where: short stacking energy: -229.626 Base-Backbone interact. energy: -2.276 local terms energy: -241.686600 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -74.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -675.576867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.576867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.576867 (E_RNA) where: Base-Base interactions energy: -459.772 where: short stacking energy: -202.853 Base-Backbone interact. energy: 1.555 local terms energy: -217.359899 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -31.366 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: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -608.235650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.235650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.235650 (E_RNA) where: Base-Base interactions energy: -396.830 where: short stacking energy: -179.543 Base-Backbone interact. energy: -2.646 local terms energy: -208.759620 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -44.007 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: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -555.431478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.431478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.431478 (E_RNA) where: Base-Base interactions energy: -346.468 where: short stacking energy: -142.801 Base-Backbone interact. energy: -1.629 local terms energy: -207.333858 where: bonds (distance) C4'-P energy: -49.735 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -35.854 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: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -403.631436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.631436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.631436 (E_RNA) where: Base-Base interactions energy: -237.228 where: short stacking energy: -128.316 Base-Backbone interact. energy: -1.102 local terms energy: -165.301779 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -22.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -352.952600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.952600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.952600 (E_RNA) where: Base-Base interactions energy: -203.249 where: short stacking energy: -110.971 Base-Backbone interact. energy: -2.629 local terms energy: -147.075010 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -21.191 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: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -293.393665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.393665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.393665 (E_RNA) where: Base-Base interactions energy: -160.343 where: short stacking energy: -88.512 Base-Backbone interact. energy: -0.012 local terms energy: -133.038174 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: 1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -198.097265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.097265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.097265 (E_RNA) where: Base-Base interactions energy: -90.824 where: short stacking energy: -54.149 Base-Backbone interact. energy: 1.407 local terms energy: -108.679619 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: 2.095 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: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -765.287947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.287947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.287947 (E_RNA) where: Base-Base interactions energy: -518.912 where: short stacking energy: -220.574 Base-Backbone interact. energy: -1.432 local terms energy: -244.944396 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -52.703 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -63.774 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: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -730.397611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.397611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.397611 (E_RNA) where: Base-Base interactions energy: -494.582 where: short stacking energy: -229.648 Base-Backbone interact. energy: -0.560 local terms energy: -235.255364 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -63.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -767.677787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.677787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.677787 (E_RNA) where: Base-Base interactions energy: -527.937 where: short stacking energy: -221.245 Base-Backbone interact. energy: -0.301 local terms energy: -239.440187 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -71.317 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: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -697.918931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.918931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.918931 (E_RNA) where: Base-Base interactions energy: -470.411 where: short stacking energy: -217.510 Base-Backbone interact. energy: -0.636 local terms energy: -226.872060 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -59.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -631.902011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.902011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.902011 (E_RNA) where: Base-Base interactions energy: -421.621 where: short stacking energy: -183.071 Base-Backbone interact. energy: -1.950 local terms energy: -208.331069 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -49.330 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: 368 Temperature: 1.150000 Total energy: -542.464721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.464721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.464721 (E_RNA) where: Base-Base interactions energy: -340.973 where: short stacking energy: -168.921 Base-Backbone interact. energy: -2.373 local terms energy: -199.118651 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -46.845 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: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -418.364085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.364085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.364085 (E_RNA) where: Base-Base interactions energy: -267.410 where: short stacking energy: -111.129 Base-Backbone interact. energy: -0.568 local terms energy: -150.385815 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -15.242 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: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -373.201214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.201214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.201214 (E_RNA) where: Base-Base interactions energy: -205.210 where: short stacking energy: -114.600 Base-Backbone interact. energy: -1.277 local terms energy: -166.713800 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -19.817 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: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -290.253819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.253819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.253819 (E_RNA) where: Base-Base interactions energy: -149.913 where: short stacking energy: -67.608 Base-Backbone interact. energy: -0.709 local terms energy: -139.632064 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -5.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -209.630472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.630472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.630472 (E_RNA) where: Base-Base interactions energy: -74.004 where: short stacking energy: -72.548 Base-Backbone interact. energy: -1.953 local terms energy: -133.673861 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -8.745 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: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -776.060586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.060586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.060586 (E_RNA) where: Base-Base interactions energy: -539.820 where: short stacking energy: -223.621 Base-Backbone interact. energy: -1.558 local terms energy: -234.682544 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -55.081 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -69.072 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: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -764.969827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.969827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.969827 (E_RNA) where: Base-Base interactions energy: -521.364 where: short stacking energy: -208.922 Base-Backbone interact. energy: -1.647 local terms energy: -241.958917 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -62.531 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: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -724.936095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.936095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.936095 (E_RNA) where: Base-Base interactions energy: -497.236 where: short stacking energy: -223.653 Base-Backbone interact. energy: -1.186 local terms energy: -226.514021 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -62.339 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: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -672.046662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.046662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.046662 (E_RNA) where: Base-Base interactions energy: -451.062 where: short stacking energy: -204.502 Base-Backbone interact. energy: -0.303 local terms energy: -220.682535 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -59.636 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: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -591.028126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.028126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.028126 (E_RNA) where: Base-Base interactions energy: -389.274 where: short stacking energy: -173.177 Base-Backbone interact. energy: 0.416 local terms energy: -202.170293 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -50.044 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: 369 Temperature: 1.150000 Total energy: -557.003786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.003786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.003786 (E_RNA) where: Base-Base interactions energy: -368.448 where: short stacking energy: -158.079 Base-Backbone interact. energy: -1.720 local terms energy: -186.836411 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -41.293 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: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -407.722515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.722515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.722515 (E_RNA) where: Base-Base interactions energy: -239.535 where: short stacking energy: -117.632 Base-Backbone interact. energy: -1.702 local terms energy: -166.484574 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -11.848 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: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -296.368117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.368117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.368117 (E_RNA) where: Base-Base interactions energy: -160.008 where: short stacking energy: -95.100 Base-Backbone interact. energy: -0.577 local terms energy: -135.783180 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -10.707 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: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -349.057143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.057143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.057143 (E_RNA) where: Base-Base interactions energy: -194.801 where: short stacking energy: -105.506 Base-Backbone interact. energy: -0.283 local terms energy: -153.973637 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -14.522 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: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -246.867769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.867769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.867769 (E_RNA) where: Base-Base interactions energy: -120.287 where: short stacking energy: -64.432 Base-Backbone interact. energy: -1.348 local terms energy: -125.232539 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: 9.812 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: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -767.588112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.588112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.588112 (E_RNA) where: Base-Base interactions energy: -524.590 where: short stacking energy: -222.130 Base-Backbone interact. energy: -0.851 local terms energy: -242.146489 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -66.991 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: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -756.308742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.308742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.308742 (E_RNA) where: Base-Base interactions energy: -532.628 where: short stacking energy: -215.785 Base-Backbone interact. energy: -0.320 local terms energy: -223.360440 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -63.430 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: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -737.583679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.583679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.583679 (E_RNA) where: Base-Base interactions energy: -501.704 where: short stacking energy: -223.940 Base-Backbone interact. energy: -3.357 local terms energy: -232.521951 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -68.346 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: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -675.868739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.868739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.868739 (E_RNA) where: Base-Base interactions energy: -462.747 where: short stacking energy: -211.176 Base-Backbone interact. energy: -0.407 local terms energy: -212.714939 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -60.506 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: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -562.387721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.387721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.387721 (E_RNA) where: Base-Base interactions energy: -371.778 where: short stacking energy: -166.782 Base-Backbone interact. energy: -0.968 local terms energy: -189.641375 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -45.300 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: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -563.014668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.014668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.014668 (E_RNA) where: Base-Base interactions energy: -379.104 where: short stacking energy: -172.993 Base-Backbone interact. energy: -1.136 local terms energy: -182.774312 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -34.804 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: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -435.740565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.740565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.740565 (E_RNA) where: Base-Base interactions energy: -273.490 where: short stacking energy: -128.685 Base-Backbone interact. energy: -1.048 local terms energy: -161.202326 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -24.262 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: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -295.958096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.958096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.958096 (E_RNA) where: Base-Base interactions energy: -147.659 where: short stacking energy: -85.576 Base-Backbone interact. energy: -1.403 local terms energy: -146.895897 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -10.504 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: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -287.555797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.555797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.555797 (E_RNA) where: Base-Base interactions energy: -141.033 where: short stacking energy: -70.984 Base-Backbone interact. energy: -1.362 local terms energy: -145.160868 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -5.582 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: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -264.538201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.538201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.538201 (E_RNA) where: Base-Base interactions energy: -147.196 where: short stacking energy: -77.639 Base-Backbone interact. energy: 4.081 local terms energy: -121.422821 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -11.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -778.499309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.499309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.499309 (E_RNA) where: Base-Base interactions energy: -537.652 where: short stacking energy: -236.878 Base-Backbone interact. energy: -2.187 local terms energy: -238.659654 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -50.056 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -73.175 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: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -737.803103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.803103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.803103 (E_RNA) where: Base-Base interactions energy: -499.728 where: short stacking energy: -215.359 Base-Backbone interact. energy: -1.516 local terms energy: -236.558502 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -59.470 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: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -721.720073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.720073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.720073 (E_RNA) where: Base-Base interactions energy: -485.660 where: short stacking energy: -218.350 Base-Backbone interact. energy: -0.283 local terms energy: -235.777559 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -62.648 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: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -666.386495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.386495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.386495 (E_RNA) where: Base-Base interactions energy: -445.439 where: short stacking energy: -204.647 Base-Backbone interact. energy: -0.709 local terms energy: -220.238484 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -34.836 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: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -595.253349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.253349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.253349 (E_RNA) where: Base-Base interactions energy: -392.112 where: short stacking energy: -166.406 Base-Backbone interact. energy: -2.090 local terms energy: -201.051172 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -52.887 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -46.489 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: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -592.687043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.687043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.687043 (E_RNA) where: Base-Base interactions energy: -386.614 where: short stacking energy: -173.288 Base-Backbone interact. energy: -0.387 local terms energy: -205.686010 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -21.866 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: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -431.556435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.556435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.556435 (E_RNA) where: Base-Base interactions energy: -260.616 where: short stacking energy: -116.560 Base-Backbone interact. energy: -0.443 local terms energy: -170.497843 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -19.896 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: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -340.016767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.016767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.016767 (E_RNA) where: Base-Base interactions energy: -204.359 where: short stacking energy: -129.675 Base-Backbone interact. energy: 0.493 local terms energy: -136.150393 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -20.597 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: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -279.413281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.413281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.413281 (E_RNA) where: Base-Base interactions energy: -135.848 where: short stacking energy: -90.372 Base-Backbone interact. energy: 0.893 local terms energy: -144.458726 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -14.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -284.737277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.737277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.737277 (E_RNA) where: Base-Base interactions energy: -144.886 where: short stacking energy: -86.155 Base-Backbone interact. energy: -0.743 local terms energy: -139.108269 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -4.795 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: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -785.991855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.991855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.991855 (E_RNA) where: Base-Base interactions energy: -528.417 where: short stacking energy: -222.776 Base-Backbone interact. energy: -1.273 local terms energy: -256.302655 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -39.828 tors. eta vs tors. theta energy: -72.628 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: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -745.286035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.286035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.286035 (E_RNA) where: Base-Base interactions energy: -503.338 where: short stacking energy: -221.152 Base-Backbone interact. energy: -1.605 local terms energy: -240.342906 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -65.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -739.457171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.457171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.457171 (E_RNA) where: Base-Base interactions energy: -505.996 where: short stacking energy: -227.686 Base-Backbone interact. energy: -0.793 local terms energy: -232.668674 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -31.712 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: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -684.112172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.112172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.112172 (E_RNA) where: Base-Base interactions energy: -460.410 where: short stacking energy: -210.183 Base-Backbone interact. energy: 1.686 local terms energy: -225.388392 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -67.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -578.614563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.614563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.614563 (E_RNA) where: Base-Base interactions energy: -375.562 where: short stacking energy: -165.678 Base-Backbone interact. energy: -1.563 local terms energy: -201.489770 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -555.197017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.197017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.197017 (E_RNA) where: Base-Base interactions energy: -372.830 where: short stacking energy: -156.471 Base-Backbone interact. energy: -0.533 local terms energy: -181.833279 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -40.642 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: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -338.575838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.575838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.575838 (E_RNA) where: Base-Base interactions energy: -192.556 where: short stacking energy: -86.462 Base-Backbone interact. energy: -1.397 local terms energy: -144.622835 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: 5.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -424.989101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.989101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.989101 (E_RNA) where: Base-Base interactions energy: -245.148 where: short stacking energy: -115.469 Base-Backbone interact. energy: -1.132 local terms energy: -178.708315 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -28.356 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: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -294.435586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.435586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.435586 (E_RNA) where: Base-Base interactions energy: -141.973 where: short stacking energy: -87.846 Base-Backbone interact. energy: -0.972 local terms energy: -151.489804 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -10.264 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: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -279.021129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.021129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.021129 (E_RNA) where: Base-Base interactions energy: -136.523 where: short stacking energy: -71.491 Base-Backbone interact. energy: -0.395 local terms energy: -142.103144 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -7.591 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: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -765.150284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.150284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.150284 (E_RNA) where: Base-Base interactions energy: -517.772 where: short stacking energy: -222.359 Base-Backbone interact. energy: -1.779 local terms energy: -245.598996 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -67.635 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: 373 Temperature: 0.950000 Total energy: -751.640361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.640361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.640361 (E_RNA) where: Base-Base interactions energy: -516.294 where: short stacking energy: -239.735 Base-Backbone interact. energy: -0.184 local terms energy: -235.162998 where: bonds (distance) C4'-P energy: -47.639 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -67.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -705.762477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.762477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.762477 (E_RNA) where: Base-Base interactions energy: -495.354 where: short stacking energy: -210.709 Base-Backbone interact. energy: -0.462 local terms energy: -209.946716 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -32.829 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: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -655.949407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.949407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.949407 (E_RNA) where: Base-Base interactions energy: -438.369 where: short stacking energy: -205.804 Base-Backbone interact. energy: -1.413 local terms energy: -216.167022 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -55.717 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: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -573.718757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.718757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.718757 (E_RNA) where: Base-Base interactions energy: -374.980 where: short stacking energy: -162.935 Base-Backbone interact. energy: -1.035 local terms energy: -197.703196 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -39.559 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: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -588.527967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.527967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.527967 (E_RNA) where: Base-Base interactions energy: -377.062 where: short stacking energy: -174.387 Base-Backbone interact. energy: 0.119 local terms energy: -211.585422 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -46.327 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: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -338.580324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.580324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.580324 (E_RNA) where: Base-Base interactions energy: -184.641 where: short stacking energy: -92.962 Base-Backbone interact. energy: 1.002 local terms energy: -154.941009 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -9.894 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: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -385.947850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.947850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.947850 (E_RNA) where: Base-Base interactions energy: -219.524 where: short stacking energy: -105.377 Base-Backbone interact. energy: -0.710 local terms energy: -165.714544 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -21.528 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: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -309.126892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.126892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.126892 (E_RNA) where: Base-Base interactions energy: -170.778 where: short stacking energy: -91.348 Base-Backbone interact. energy: -1.488 local terms energy: -136.861131 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -11.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -268.905885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.905885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.905885 (E_RNA) where: Base-Base interactions energy: -128.575 where: short stacking energy: -65.510 Base-Backbone interact. energy: 0.695 local terms energy: -141.025817 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -2.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -758.385009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.385009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.385009 (E_RNA) where: Base-Base interactions energy: -497.517 where: short stacking energy: -228.523 Base-Backbone interact. energy: -0.900 local terms energy: -259.967140 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -71.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -750.354644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.354644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.354644 (E_RNA) where: Base-Base interactions energy: -514.875 where: short stacking energy: -237.218 Base-Backbone interact. energy: -2.591 local terms energy: -232.888734 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -66.825 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: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -703.311206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.311206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.311206 (E_RNA) where: Base-Base interactions energy: -479.272 where: short stacking energy: -196.675 Base-Backbone interact. energy: -0.495 local terms energy: -223.543604 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -33.981 tors. eta vs tors. theta energy: -54.231 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: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -661.842917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.842917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.842917 (E_RNA) where: Base-Base interactions energy: -450.981 where: short stacking energy: -194.371 Base-Backbone interact. energy: 1.917 local terms energy: -212.778181 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -23.204 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: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -612.534888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.534888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.534888 (E_RNA) where: Base-Base interactions energy: -413.772 where: short stacking energy: -187.979 Base-Backbone interact. energy: 1.290 local terms energy: -200.053227 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -51.144 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: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -547.603517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.603517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.603517 (E_RNA) where: Base-Base interactions energy: -361.239 where: short stacking energy: -158.196 Base-Backbone interact. energy: -2.538 local terms energy: -183.827226 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -33.351 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: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -395.186911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.186911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.186911 (E_RNA) where: Base-Base interactions energy: -243.300 where: short stacking energy: -110.184 Base-Backbone interact. energy: -0.376 local terms energy: -151.511080 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -22.758 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: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -313.926301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.926301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.926301 (E_RNA) where: Base-Base interactions energy: -158.846 where: short stacking energy: -102.071 Base-Backbone interact. energy: 0.397 local terms energy: -155.477753 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -18.501 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: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -345.880407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.880407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.880407 (E_RNA) where: Base-Base interactions energy: -200.671 where: short stacking energy: -107.690 Base-Backbone interact. energy: -0.639 local terms energy: -144.569921 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -9.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -210.376436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.376436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.376436 (E_RNA) where: Base-Base interactions energy: -68.118 where: short stacking energy: -54.501 Base-Backbone interact. energy: 0.038 local terms energy: -142.296463 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: 0.953 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: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -776.587600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.587600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.587600 (E_RNA) where: Base-Base interactions energy: -518.174 where: short stacking energy: -244.031 Base-Backbone interact. energy: -0.335 local terms energy: -258.078480 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -36.872 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: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -780.509890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.509890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.509890 (E_RNA) where: Base-Base interactions energy: -537.736 where: short stacking energy: -234.682 Base-Backbone interact. energy: -0.642 local terms energy: -242.131890 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -67.020 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: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -709.154381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.154381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.154381 (E_RNA) where: Base-Base interactions energy: -469.154 where: short stacking energy: -190.226 Base-Backbone interact. energy: -1.358 local terms energy: -238.642654 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -54.786 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: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -678.138023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.138023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.138023 (E_RNA) where: Base-Base interactions energy: -452.258 where: short stacking energy: -196.644 Base-Backbone interact. energy: -1.015 local terms energy: -224.865483 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -57.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -624.516640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.516640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.516640 (E_RNA) where: Base-Base interactions energy: -414.594 where: short stacking energy: -171.563 Base-Backbone interact. energy: -1.619 local terms energy: -208.304395 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -535.857695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.857695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.857695 (E_RNA) where: Base-Base interactions energy: -350.600 where: short stacking energy: -143.048 Base-Backbone interact. energy: -1.513 local terms energy: -183.745040 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -22.641 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: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -440.945477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.945477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.945477 (E_RNA) where: Base-Base interactions energy: -272.701 where: short stacking energy: -138.441 Base-Backbone interact. energy: -1.276 local terms energy: -166.968854 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -319.152854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.152854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.152854 (E_RNA) where: Base-Base interactions energy: -169.557 where: short stacking energy: -96.062 Base-Backbone interact. energy: -0.900 local terms energy: -148.695351 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -11.859 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: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -264.836270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.836270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.836270 (E_RNA) where: Base-Base interactions energy: -136.993 where: short stacking energy: -89.322 Base-Backbone interact. energy: -0.128 local terms energy: -127.714883 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -4.133 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: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -204.169697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.169697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.169697 (E_RNA) where: Base-Base interactions energy: -80.429 where: short stacking energy: -67.675 Base-Backbone interact. energy: 0.678 local terms energy: -124.418779 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: 0.639 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: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -768.926129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.926129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.926129 (E_RNA) where: Base-Base interactions energy: -533.245 where: short stacking energy: -240.876 Base-Backbone interact. energy: -1.121 local terms energy: -234.559943 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -67.744 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: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -729.829223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.829223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.829223 (E_RNA) where: Base-Base interactions energy: -491.019 where: short stacking energy: -233.936 Base-Backbone interact. energy: -0.053 local terms energy: -238.757395 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -64.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -682.984973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.984973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.984973 (E_RNA) where: Base-Base interactions energy: -455.139 where: short stacking energy: -209.934 Base-Backbone interact. energy: -0.040 local terms energy: -227.806163 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -58.589 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: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -682.784599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.784599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.784599 (E_RNA) where: Base-Base interactions energy: -472.620 where: short stacking energy: -196.437 Base-Backbone interact. energy: 0.633 local terms energy: -210.798291 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -53.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -613.920477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.920477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.920477 (E_RNA) where: Base-Base interactions energy: -423.327 where: short stacking energy: -179.609 Base-Backbone interact. energy: -0.751 local terms energy: -189.842696 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -47.101 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: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -548.998033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.998033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.998033 (E_RNA) where: Base-Base interactions energy: -352.151 where: short stacking energy: -173.375 Base-Backbone interact. energy: 0.416 local terms energy: -197.262818 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -48.764 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: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -426.030264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.030264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.030264 (E_RNA) where: Base-Base interactions energy: -256.151 where: short stacking energy: -142.666 Base-Backbone interact. energy: -0.717 local terms energy: -169.162067 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -30.469 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: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -339.184133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.184133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.184133 (E_RNA) where: Base-Base interactions energy: -200.229 where: short stacking energy: -115.562 Base-Backbone interact. energy: 4.894 local terms energy: -143.848754 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -22.218 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: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -263.718692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.718692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.718692 (E_RNA) where: Base-Base interactions energy: -128.928 where: short stacking energy: -79.413 Base-Backbone interact. energy: -0.128 local terms energy: -134.662589 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: 0.485 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: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -204.576610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.576610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.576610 (E_RNA) where: Base-Base interactions energy: -88.014 where: short stacking energy: -60.693 Base-Backbone interact. energy: -1.130 local terms energy: -115.432686 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: 5.952 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: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -777.918983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.918983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.918983 (E_RNA) where: Base-Base interactions energy: -533.481 where: short stacking energy: -249.265 Base-Backbone interact. energy: -0.774 local terms energy: -243.664474 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -53.716 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -63.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -720.273925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.273925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.273925 (E_RNA) where: Base-Base interactions energy: -485.409 where: short stacking energy: -231.222 Base-Backbone interact. energy: -0.053 local terms energy: -234.811704 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -65.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -686.751319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.751319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.751319 (E_RNA) where: Base-Base interactions energy: -462.100 where: short stacking energy: -208.639 Base-Backbone interact. energy: -0.684 local terms energy: -223.966934 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -685.453655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.453655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.453655 (E_RNA) where: Base-Base interactions energy: -476.216 where: short stacking energy: -204.172 Base-Backbone interact. energy: 3.429 local terms energy: -212.666141 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -55.652 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: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -595.553908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.553908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.553908 (E_RNA) where: Base-Base interactions energy: -395.760 where: short stacking energy: -160.853 Base-Backbone interact. energy: -1.308 local terms energy: -198.486350 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -42.955 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: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -562.093312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.093312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.093312 (E_RNA) where: Base-Base interactions energy: -367.960 where: short stacking energy: -168.636 Base-Backbone interact. energy: -0.502 local terms energy: -193.630629 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -42.488 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: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -436.723063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.723063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.723063 (E_RNA) where: Base-Base interactions energy: -261.411 where: short stacking energy: -146.047 Base-Backbone interact. energy: -0.429 local terms energy: -174.883245 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -39.272 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: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -314.066979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.066979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.066979 (E_RNA) where: Base-Base interactions energy: -154.989 where: short stacking energy: -85.112 Base-Backbone interact. energy: 1.232 local terms energy: -160.309173 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -47.791 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -6.521 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: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -283.146934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.146934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.146934 (E_RNA) where: Base-Base interactions energy: -151.168 where: short stacking energy: -81.194 Base-Backbone interact. energy: -2.110 local terms energy: -129.869344 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: 3.564 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: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -202.549593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.549593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.549593 (E_RNA) where: Base-Base interactions energy: -80.102 where: short stacking energy: -64.934 Base-Backbone interact. energy: -1.517 local terms energy: -120.930431 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: 1.651 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: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -763.574203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.574203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.574203 (E_RNA) where: Base-Base interactions energy: -514.933 where: short stacking energy: -241.112 Base-Backbone interact. energy: -1.065 local terms energy: -247.576331 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -54.702 flat angles P-C4'-P energy: -33.737 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: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -734.899451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.899451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.899451 (E_RNA) where: Base-Base interactions energy: -494.384 where: short stacking energy: -234.107 Base-Backbone interact. energy: -1.772 local terms energy: -238.743040 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -71.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -676.186699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.186699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.186699 (E_RNA) where: Base-Base interactions energy: -448.291 where: short stacking energy: -204.211 Base-Backbone interact. energy: -0.984 local terms energy: -226.911270 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -60.428 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: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -684.924114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.924114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.924114 (E_RNA) where: Base-Base interactions energy: -457.662 where: short stacking energy: -205.827 Base-Backbone interact. energy: -0.841 local terms energy: -226.421721 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -62.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -586.629490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.629490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.629490 (E_RNA) where: Base-Base interactions energy: -375.340 where: short stacking energy: -158.460 Base-Backbone interact. energy: -0.733 local terms energy: -210.556070 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -44.561 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: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -523.454431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.454431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.454431 (E_RNA) where: Base-Base interactions energy: -330.068 where: short stacking energy: -168.969 Base-Backbone interact. energy: -1.234 local terms energy: -192.152715 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -42.705 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: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -443.401376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.401376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.401376 (E_RNA) where: Base-Base interactions energy: -264.375 where: short stacking energy: -128.496 Base-Backbone interact. energy: 1.484 local terms energy: -180.510907 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -32.732 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: 378 Temperature: 1.250000 Total energy: -323.346999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.346999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.346999 (E_RNA) where: Base-Base interactions energy: -185.955 where: short stacking energy: -84.042 Base-Backbone interact. energy: 2.864 local terms energy: -140.256504 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -1.377 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: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -269.484857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.484857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.484857 (E_RNA) where: Base-Base interactions energy: -122.100 where: short stacking energy: -74.685 Base-Backbone interact. energy: -0.819 local terms energy: -146.566066 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: 5.515 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: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -202.273258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.273258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.273258 (E_RNA) where: Base-Base interactions energy: -74.840 where: short stacking energy: -64.657 Base-Backbone interact. energy: 0.644 local terms energy: -128.076847 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -10.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -767.026441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.026441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.026441 (E_RNA) where: Base-Base interactions energy: -517.553 where: short stacking energy: -243.375 Base-Backbone interact. energy: -0.632 local terms energy: -248.841638 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -68.408 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: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -728.543146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.543146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.543146 (E_RNA) where: Base-Base interactions energy: -488.240 where: short stacking energy: -223.606 Base-Backbone interact. energy: -0.577 local terms energy: -239.726227 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -53.495 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -65.718 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: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -682.897405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.897405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.897405 (E_RNA) where: Base-Base interactions energy: -437.765 where: short stacking energy: -207.695 Base-Backbone interact. energy: -0.035 local terms energy: -245.097895 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -54.497 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -64.346 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: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -724.158261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.158261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.158261 (E_RNA) where: Base-Base interactions energy: -489.404 where: short stacking energy: -216.346 Base-Backbone interact. energy: 0.148 local terms energy: -234.902269 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -69.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -558.614982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.614982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.614982 (E_RNA) where: Base-Base interactions energy: -357.691 where: short stacking energy: -155.360 Base-Backbone interact. energy: -1.840 local terms energy: -199.084312 where: bonds (distance) C4'-P energy: -50.353 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -40.814 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: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -534.427673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.427673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.427673 (E_RNA) where: Base-Base interactions energy: -350.638 where: short stacking energy: -147.435 Base-Backbone interact. energy: -0.876 local terms energy: -182.914063 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -32.073 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: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -462.935439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.935439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.935439 (E_RNA) where: Base-Base interactions energy: -282.499 where: short stacking energy: -132.632 Base-Backbone interact. energy: -0.633 local terms energy: -179.802872 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -34.035 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: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -316.732282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.732282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.732282 (E_RNA) where: Base-Base interactions energy: -163.060 where: short stacking energy: -101.225 Base-Backbone interact. energy: -2.759 local terms energy: -150.913615 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -12.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -268.687099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.687099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.687099 (E_RNA) where: Base-Base interactions energy: -132.854 where: short stacking energy: -76.685 Base-Backbone interact. energy: -2.144 local terms energy: -133.688268 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -8.120 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: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -220.521886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.521886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.521886 (E_RNA) where: Base-Base interactions energy: -93.850 where: short stacking energy: -83.162 Base-Backbone interact. energy: 3.040 local terms energy: -129.712297 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -3.224 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: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -759.875519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.875519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.875519 (E_RNA) where: Base-Base interactions energy: -513.812 where: short stacking energy: -235.699 Base-Backbone interact. energy: -1.436 local terms energy: -244.627420 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -51.988 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -65.632 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: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -730.711004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.711004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.711004 (E_RNA) where: Base-Base interactions energy: -487.203 where: short stacking energy: -228.521 Base-Backbone interact. energy: -1.100 local terms energy: -242.408214 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -54.619 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -68.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -726.776629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.776629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.776629 (E_RNA) where: Base-Base interactions energy: -507.647 where: short stacking energy: -216.882 Base-Backbone interact. energy: -1.315 local terms energy: -217.815017 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -65.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -678.570975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.570975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.570975 (E_RNA) where: Base-Base interactions energy: -459.344 where: short stacking energy: -194.686 Base-Backbone interact. energy: -0.922 local terms energy: -218.305467 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -54.069 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: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -562.020357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.020357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.020357 (E_RNA) where: Base-Base interactions energy: -357.318 where: short stacking energy: -163.177 Base-Backbone interact. energy: -3.756 local terms energy: -200.946567 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -44.583 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: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -515.611363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.611363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.611363 (E_RNA) where: Base-Base interactions energy: -332.508 where: short stacking energy: -142.908 Base-Backbone interact. energy: -0.454 local terms energy: -182.649933 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -23.164 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: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -408.271010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.271010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.271010 (E_RNA) where: Base-Base interactions energy: -247.033 where: short stacking energy: -128.423 Base-Backbone interact. energy: -0.610 local terms energy: -160.628293 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -17.934 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: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -324.423819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.423819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.423819 (E_RNA) where: Base-Base interactions energy: -171.008 where: short stacking energy: -88.810 Base-Backbone interact. energy: -0.973 local terms energy: -152.442541 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -9.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -292.430017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.430017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.430017 (E_RNA) where: Base-Base interactions energy: -153.552 where: short stacking energy: -89.631 Base-Backbone interact. energy: 0.863 local terms energy: -139.741064 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -11.881 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: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -200.841519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.841519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.841519 (E_RNA) where: Base-Base interactions energy: -70.368 where: short stacking energy: -46.312 Base-Backbone interact. energy: 0.789 local terms energy: -131.262163 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: 2.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -766.869245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.869245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.869245 (E_RNA) where: Base-Base interactions energy: -518.137 where: short stacking energy: -227.614 Base-Backbone interact. energy: -0.943 local terms energy: -247.789794 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -68.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -753.043214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.043214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.043214 (E_RNA) where: Base-Base interactions energy: -520.763 where: short stacking energy: -223.100 Base-Backbone interact. energy: -0.978 local terms energy: -231.302153 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -66.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -717.492989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.492989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.492989 (E_RNA) where: Base-Base interactions energy: -488.968 where: short stacking energy: -231.675 Base-Backbone interact. energy: -0.780 local terms energy: -227.744580 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -67.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -722.322573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.322573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.322573 (E_RNA) where: Base-Base interactions energy: -496.303 where: short stacking energy: -211.329 Base-Backbone interact. energy: -1.390 local terms energy: -224.629634 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -60.562 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: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -607.722076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.722076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.722076 (E_RNA) where: Base-Base interactions energy: -399.563 where: short stacking energy: -185.541 Base-Backbone interact. energy: -0.314 local terms energy: -207.845314 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -51.607 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -44.877 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: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -531.667012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.667012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.667012 (E_RNA) where: Base-Base interactions energy: -345.934 where: short stacking energy: -153.541 Base-Backbone interact. energy: -1.575 local terms energy: -184.158676 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -29.001 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: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -395.384143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.384143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.384143 (E_RNA) where: Base-Base interactions energy: -233.427 where: short stacking energy: -118.021 Base-Backbone interact. energy: -1.007 local terms energy: -160.950692 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -10.183 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: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -338.364098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.364098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.364098 (E_RNA) where: Base-Base interactions energy: -189.595 where: short stacking energy: -99.149 Base-Backbone interact. energy: -0.724 local terms energy: -148.044798 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -10.317 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: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -287.912100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.912100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.912100 (E_RNA) where: Base-Base interactions energy: -135.886 where: short stacking energy: -84.853 Base-Backbone interact. energy: -0.497 local terms energy: -151.529070 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -52.425 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -7.073 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: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -196.148931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.148931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.148931 (E_RNA) where: Base-Base interactions energy: -53.406 where: short stacking energy: -51.944 Base-Backbone interact. energy: -0.680 local terms energy: -142.062568 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: 10.483 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: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -772.246125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.246125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.246125 (E_RNA) where: Base-Base interactions energy: -527.181 where: short stacking energy: -240.699 Base-Backbone interact. energy: -0.244 local terms energy: -244.821509 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -63.363 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: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -745.998596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.998596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.998596 (E_RNA) where: Base-Base interactions energy: -517.644 where: short stacking energy: -223.725 Base-Backbone interact. energy: -1.506 local terms energy: -226.847895 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -67.139 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: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -722.161914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.161914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.161914 (E_RNA) where: Base-Base interactions energy: -490.342 where: short stacking energy: -226.887 Base-Backbone interact. energy: -0.011 local terms energy: -231.809501 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -68.929 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: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -684.854002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.854002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.854002 (E_RNA) where: Base-Base interactions energy: -459.993 where: short stacking energy: -197.656 Base-Backbone interact. energy: 1.917 local terms energy: -226.777549 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -52.559 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -53.774 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: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -596.216802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.216802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.216802 (E_RNA) where: Base-Base interactions energy: -399.476 where: short stacking energy: -185.907 Base-Backbone interact. energy: -0.260 local terms energy: -196.481601 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -50.538 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: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -515.759575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.759575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.759575 (E_RNA) where: Base-Base interactions energy: -326.649 where: short stacking energy: -139.862 Base-Backbone interact. energy: 1.044 local terms energy: -190.154837 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -51.299 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -425.429342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.429342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.429342 (E_RNA) where: Base-Base interactions energy: -267.111 where: short stacking energy: -124.415 Base-Backbone interact. energy: 1.545 local terms energy: -159.864230 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -19.666 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: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -379.501156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.501156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.501156 (E_RNA) where: Base-Base interactions energy: -234.226 where: short stacking energy: -116.074 Base-Backbone interact. energy: -0.292 local terms energy: -144.983254 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -308.418559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.418559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.418559 (E_RNA) where: Base-Base interactions energy: -160.886 where: short stacking energy: -87.837 Base-Backbone interact. energy: 3.761 local terms energy: -151.293725 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -4.126 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: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -206.849459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.849459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.849459 (E_RNA) where: Base-Base interactions energy: -86.879 where: short stacking energy: -75.794 Base-Backbone interact. energy: 0.209 local terms energy: -120.179651 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -0.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -773.957984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.957984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.957984 (E_RNA) where: Base-Base interactions energy: -536.853 where: short stacking energy: -238.992 Base-Backbone interact. energy: -0.105 local terms energy: -236.999135 where: bonds (distance) C4'-P energy: -50.934 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -65.246 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: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -740.178698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.178698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.178698 (E_RNA) where: Base-Base interactions energy: -508.024 where: short stacking energy: -225.850 Base-Backbone interact. energy: -0.730 local terms energy: -231.424756 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -26.770 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: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -709.410438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.410438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.410438 (E_RNA) where: Base-Base interactions energy: -474.009 where: short stacking energy: -220.806 Base-Backbone interact. energy: -0.146 local terms energy: -235.255545 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -63.113 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: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -682.875795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.875795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.875795 (E_RNA) where: Base-Base interactions energy: -443.229 where: short stacking energy: -194.004 Base-Backbone interact. energy: -0.473 local terms energy: -239.173323 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -59.008 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: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -596.425852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.425852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.425852 (E_RNA) where: Base-Base interactions energy: -407.425 where: short stacking energy: -192.447 Base-Backbone interact. energy: 0.460 local terms energy: -189.460999 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -28.292 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: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -533.058068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.058068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.058068 (E_RNA) where: Base-Base interactions energy: -349.266 where: short stacking energy: -148.297 Base-Backbone interact. energy: -1.257 local terms energy: -182.535347 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -31.460 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: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -423.742449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.742449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.742449 (E_RNA) where: Base-Base interactions energy: -255.958 where: short stacking energy: -143.635 Base-Backbone interact. energy: -1.044 local terms energy: -166.740532 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -32.868 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: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -400.494763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.494763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.494763 (E_RNA) where: Base-Base interactions energy: -251.434 where: short stacking energy: -111.851 Base-Backbone interact. energy: -1.368 local terms energy: -147.692427 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -13.665 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: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -353.382688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.382688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.382688 (E_RNA) where: Base-Base interactions energy: -184.931 where: short stacking energy: -97.222 Base-Backbone interact. energy: -0.894 local terms energy: -167.557699 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -17.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -230.163864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.163864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.163864 (E_RNA) where: Base-Base interactions energy: -99.690 where: short stacking energy: -65.906 Base-Backbone interact. energy: -0.718 local terms energy: -129.756206 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -0.084 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: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -760.814526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.814526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.814526 (E_RNA) where: Base-Base interactions energy: -511.223 where: short stacking energy: -241.546 Base-Backbone interact. energy: -1.401 local terms energy: -248.191158 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -75.791 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: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -743.945867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.945867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.945867 (E_RNA) where: Base-Base interactions energy: -503.813 where: short stacking energy: -234.173 Base-Backbone interact. energy: -0.994 local terms energy: -239.139030 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -68.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -728.589525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.589525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.589525 (E_RNA) where: Base-Base interactions energy: -490.907 where: short stacking energy: -207.625 Base-Backbone interact. energy: 0.809 local terms energy: -238.491439 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -63.293 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: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -680.410713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.410713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.410713 (E_RNA) where: Base-Base interactions energy: -467.328 where: short stacking energy: -195.037 Base-Backbone interact. energy: -2.202 local terms energy: -210.880358 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -53.853 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: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -604.740342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.740342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.740342 (E_RNA) where: Base-Base interactions energy: -381.705 where: short stacking energy: -182.414 Base-Backbone interact. energy: -2.247 local terms energy: -220.789186 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -559.622067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.622067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.622067 (E_RNA) where: Base-Base interactions energy: -367.945 where: short stacking energy: -159.699 Base-Backbone interact. energy: 0.300 local terms energy: -191.976381 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -39.549 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: 384 Temperature: 1.200000 Total energy: -416.016160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.016160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.016160 (E_RNA) where: Base-Base interactions energy: -254.213 where: short stacking energy: -118.866 Base-Backbone interact. energy: 5.156 local terms energy: -166.959755 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -19.977 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: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -431.551437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.551437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.551437 (E_RNA) where: Base-Base interactions energy: -253.565 where: short stacking energy: -127.529 Base-Backbone interact. energy: -0.560 local terms energy: -177.426172 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -304.638618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.638618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.638618 (E_RNA) where: Base-Base interactions energy: -147.186 where: short stacking energy: -89.863 Base-Backbone interact. energy: -0.476 local terms energy: -156.976092 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -200.022956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.022956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.022956 (E_RNA) where: Base-Base interactions energy: -66.775 where: short stacking energy: -47.637 Base-Backbone interact. energy: -0.125 local terms energy: -133.123523 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: 8.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -775.344992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.344992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.344992 (E_RNA) where: Base-Base interactions energy: -516.140 where: short stacking energy: -231.649 Base-Backbone interact. energy: -0.677 local terms energy: -258.528202 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -56.461 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -74.911 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: 385 Temperature: 0.950000 Total energy: -740.910417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.910417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.910417 (E_RNA) where: Base-Base interactions energy: -516.304 where: short stacking energy: -235.469 Base-Backbone interact. energy: 0.469 local terms energy: -225.075825 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -67.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -727.073846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.073846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.073846 (E_RNA) where: Base-Base interactions energy: -493.236 where: short stacking energy: -210.552 Base-Backbone interact. energy: -0.108 local terms energy: -233.730523 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -66.201 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: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -668.265541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.265541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.265541 (E_RNA) where: Base-Base interactions energy: -449.803 where: short stacking energy: -192.454 Base-Backbone interact. energy: -0.646 local terms energy: -217.816244 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -54.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -622.732837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.732837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.732837 (E_RNA) where: Base-Base interactions energy: -413.810 where: short stacking energy: -175.155 Base-Backbone interact. energy: -0.490 local terms energy: -208.432592 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -53.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -553.555310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.555310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.555310 (E_RNA) where: Base-Base interactions energy: -358.274 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.587 local terms energy: -194.693545 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -32.814 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: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -434.037370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.037370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.037370 (E_RNA) where: Base-Base interactions energy: -273.413 where: short stacking energy: -126.237 Base-Backbone interact. energy: -0.226 local terms energy: -160.399039 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -20.966 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: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -408.840826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.840826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.840826 (E_RNA) where: Base-Base interactions energy: -253.479 where: short stacking energy: -121.541 Base-Backbone interact. energy: -1.070 local terms energy: -154.291488 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -23.006 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: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -305.847620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.847620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.847620 (E_RNA) where: Base-Base interactions energy: -176.109 where: short stacking energy: -90.727 Base-Backbone interact. energy: 1.678 local terms energy: -131.417491 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -2.745 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: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -195.125238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.125238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.125238 (E_RNA) where: Base-Base interactions energy: -72.140 where: short stacking energy: -49.320 Base-Backbone interact. energy: 0.441 local terms energy: -123.426532 where: bonds (distance) C4'-P energy: -46.036 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: 13.071 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: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -759.961485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.961485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.961485 (E_RNA) where: Base-Base interactions energy: -517.093 where: short stacking energy: -220.942 Base-Backbone interact. energy: -0.339 local terms energy: -242.529052 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -65.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -751.641269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.641269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.641269 (E_RNA) where: Base-Base interactions energy: -526.524 where: short stacking energy: -234.306 Base-Backbone interact. energy: 0.650 local terms energy: -225.766617 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -65.459 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: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -732.492225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.492225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.492225 (E_RNA) where: Base-Base interactions energy: -498.785 where: short stacking energy: -212.910 Base-Backbone interact. energy: -1.290 local terms energy: -232.417805 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -60.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -673.190732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.190732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.190732 (E_RNA) where: Base-Base interactions energy: -444.519 where: short stacking energy: -207.194 Base-Backbone interact. energy: -0.919 local terms energy: -227.752821 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -50.702 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -56.249 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: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -602.129066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.129066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.129066 (E_RNA) where: Base-Base interactions energy: -402.401 where: short stacking energy: -181.107 Base-Backbone interact. energy: -1.049 local terms energy: -198.679676 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -43.865 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: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -558.744510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.744510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.744510 (E_RNA) where: Base-Base interactions energy: -363.468 where: short stacking energy: -163.942 Base-Backbone interact. energy: -1.149 local terms energy: -194.127014 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -44.717 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: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -431.613964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.613964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.613964 (E_RNA) where: Base-Base interactions energy: -264.394 where: short stacking energy: -131.820 Base-Backbone interact. energy: 1.741 local terms energy: -168.960894 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -417.116497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.116497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.116497 (E_RNA) where: Base-Base interactions energy: -249.379 where: short stacking energy: -123.924 Base-Backbone interact. energy: -0.505 local terms energy: -167.231941 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -23.962 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: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -314.950214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.950214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.950214 (E_RNA) where: Base-Base interactions energy: -163.724 where: short stacking energy: -108.379 Base-Backbone interact. energy: -0.464 local terms energy: -150.762109 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -16.722 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: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -193.795079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.795079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.795079 (E_RNA) where: Base-Base interactions energy: -61.327 where: short stacking energy: -56.962 Base-Backbone interact. energy: 2.283 local terms energy: -134.751830 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -6.310 tors. eta vs tors. theta energy: 1.021 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: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -760.230986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.230986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.230986 (E_RNA) where: Base-Base interactions energy: -522.200 where: short stacking energy: -228.816 Base-Backbone interact. energy: 1.372 local terms energy: -239.402231 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -68.451 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: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -733.291412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.291412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.291412 (E_RNA) where: Base-Base interactions energy: -488.411 where: short stacking energy: -219.410 Base-Backbone interact. energy: -0.739 local terms energy: -244.141991 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -64.103 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: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -740.723817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.723817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.723817 (E_RNA) where: Base-Base interactions energy: -499.422 where: short stacking energy: -210.241 Base-Backbone interact. energy: -1.954 local terms energy: -239.347104 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -53.200 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -67.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -694.464119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.464119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.464119 (E_RNA) where: Base-Base interactions energy: -466.857 where: short stacking energy: -197.920 Base-Backbone interact. energy: -1.148 local terms energy: -226.459440 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -57.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -613.734153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.734153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.734153 (E_RNA) where: Base-Base interactions energy: -404.242 where: short stacking energy: -178.387 Base-Backbone interact. energy: 0.941 local terms energy: -210.433112 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -49.076 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: 387 Temperature: 1.150000 Total energy: -492.116178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.116178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.116178 (E_RNA) where: Base-Base interactions energy: -315.342 where: short stacking energy: -161.946 Base-Backbone interact. energy: -1.226 local terms energy: -175.547638 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -37.278 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -39.873 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: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -546.658179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.658179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.658179 (E_RNA) where: Base-Base interactions energy: -368.044 where: short stacking energy: -177.634 Base-Backbone interact. energy: -0.794 local terms energy: -177.820174 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -37.239 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: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -359.918294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.918294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.918294 (E_RNA) where: Base-Base interactions energy: -196.803 where: short stacking energy: -114.044 Base-Backbone interact. energy: -0.102 local terms energy: -163.013448 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -26.418 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: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -282.358538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.358538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.358538 (E_RNA) where: Base-Base interactions energy: -130.357 where: short stacking energy: -70.330 Base-Backbone interact. energy: -1.078 local terms energy: -150.923569 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -3.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -204.405255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.405255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.405255 (E_RNA) where: Base-Base interactions energy: -73.355 where: short stacking energy: -62.320 Base-Backbone interact. energy: 4.549 local terms energy: -135.599865 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: 2.504 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: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -766.905947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.905947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.905947 (E_RNA) where: Base-Base interactions energy: -523.309 where: short stacking energy: -236.324 Base-Backbone interact. energy: -0.803 local terms energy: -242.794073 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -56.823 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -63.715 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: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -766.682597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.682597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.682597 (E_RNA) where: Base-Base interactions energy: -520.461 where: short stacking energy: -237.575 Base-Backbone interact. energy: -1.655 local terms energy: -244.566325 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -73.373 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: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -728.823860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.823860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.823860 (E_RNA) where: Base-Base interactions energy: -495.162 where: short stacking energy: -215.114 Base-Backbone interact. energy: -0.351 local terms energy: -233.310955 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -66.502 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: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -653.765432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.765432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.765432 (E_RNA) where: Base-Base interactions energy: -438.068 where: short stacking energy: -199.143 Base-Backbone interact. energy: -1.548 local terms energy: -214.149137 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -56.851 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: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -629.023595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.023595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.023595 (E_RNA) where: Base-Base interactions energy: -432.617 where: short stacking energy: -193.409 Base-Backbone interact. energy: -1.433 local terms energy: -194.973566 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -49.879 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: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -500.605227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.605227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.605227 (E_RNA) where: Base-Base interactions energy: -329.833 where: short stacking energy: -151.009 Base-Backbone interact. energy: -0.248 local terms energy: -170.524520 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -537.277089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.277089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.277089 (E_RNA) where: Base-Base interactions energy: -338.541 where: short stacking energy: -150.146 Base-Backbone interact. energy: 1.113 local terms energy: -199.849396 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -38.474 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: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -376.551157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.551157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.551157 (E_RNA) where: Base-Base interactions energy: -206.022 where: short stacking energy: -95.401 Base-Backbone interact. energy: -0.649 local terms energy: -169.880451 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -13.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -311.051983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.051983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.051983 (E_RNA) where: Base-Base interactions energy: -167.874 where: short stacking energy: -87.342 Base-Backbone interact. energy: -0.266 local terms energy: -142.911984 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -2.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -190.162179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.162179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.162179 (E_RNA) where: Base-Base interactions energy: -60.229 where: short stacking energy: -53.217 Base-Backbone interact. energy: -0.334 local terms energy: -129.599005 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: 2.969 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: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -757.690443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.690443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.690443 (E_RNA) where: Base-Base interactions energy: -536.201 where: short stacking energy: -227.146 Base-Backbone interact. energy: -1.061 local terms energy: -220.428313 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -58.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -753.482568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.482568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.482568 (E_RNA) where: Base-Base interactions energy: -514.739 where: short stacking energy: -235.711 Base-Backbone interact. energy: -1.260 local terms energy: -237.483122 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -67.907 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: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -718.511412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.511412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.511412 (E_RNA) where: Base-Base interactions energy: -499.868 where: short stacking energy: -206.278 Base-Backbone interact. energy: -0.870 local terms energy: -217.772897 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -62.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -690.929786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.929786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.929786 (E_RNA) where: Base-Base interactions energy: -462.375 where: short stacking energy: -202.537 Base-Backbone interact. energy: -1.841 local terms energy: -226.712984 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -48.839 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: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -603.074037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.074037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.074037 (E_RNA) where: Base-Base interactions energy: -398.602 where: short stacking energy: -176.198 Base-Backbone interact. energy: -2.003 local terms energy: -202.468691 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -45.143 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: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -554.892139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.892139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.892139 (E_RNA) where: Base-Base interactions energy: -352.920 where: short stacking energy: -152.859 Base-Backbone interact. energy: -1.857 local terms energy: -200.115888 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -38.489 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: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -444.356015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.356015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.356015 (E_RNA) where: Base-Base interactions energy: -271.880 where: short stacking energy: -136.678 Base-Backbone interact. energy: -0.302 local terms energy: -172.173765 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -32.241 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: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -349.506315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.506315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.506315 (E_RNA) where: Base-Base interactions energy: -189.147 where: short stacking energy: -102.036 Base-Backbone interact. energy: -2.178 local terms energy: -158.182031 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -21.868 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: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -347.272808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.272808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.272808 (E_RNA) where: Base-Base interactions energy: -186.549 where: short stacking energy: -103.818 Base-Backbone interact. energy: -1.123 local terms energy: -159.600976 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -26.907 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: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -201.846150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.846150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.846150 (E_RNA) where: Base-Base interactions energy: -79.599 where: short stacking energy: -63.559 Base-Backbone interact. energy: -1.283 local terms energy: -120.964267 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: 2.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -755.601817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.601817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.601817 (E_RNA) where: Base-Base interactions energy: -505.562 where: short stacking energy: -237.307 Base-Backbone interact. energy: -1.645 local terms energy: -248.395547 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -43.261 tors. eta vs tors. theta energy: -67.312 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: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -744.265811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.265811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.265811 (E_RNA) where: Base-Base interactions energy: -504.659 where: short stacking energy: -216.056 Base-Backbone interact. energy: 0.828 local terms energy: -240.434652 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -64.796 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: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -718.269157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.269157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.269157 (E_RNA) where: Base-Base interactions energy: -488.059 where: short stacking energy: -219.176 Base-Backbone interact. energy: -1.262 local terms energy: -228.948703 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -62.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -679.364344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.364344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.364344 (E_RNA) where: Base-Base interactions energy: -469.448 where: short stacking energy: -208.274 Base-Backbone interact. energy: -0.826 local terms energy: -209.090322 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -49.168 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: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -571.816700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.816700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.816700 (E_RNA) where: Base-Base interactions energy: -375.072 where: short stacking energy: -154.208 Base-Backbone interact. energy: -1.537 local terms energy: -195.207827 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -30.889 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: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -593.698710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.698710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.698710 (E_RNA) where: Base-Base interactions energy: -387.034 where: short stacking energy: -173.045 Base-Backbone interact. energy: 0.447 local terms energy: -207.112379 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -49.120 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: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -453.033718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.033718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.033718 (E_RNA) where: Base-Base interactions energy: -275.629 where: short stacking energy: -133.516 Base-Backbone interact. energy: -0.500 local terms energy: -176.904911 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -27.926 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: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -369.352809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.352809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.352809 (E_RNA) where: Base-Base interactions energy: -205.795 where: short stacking energy: -93.592 Base-Backbone interact. energy: -1.416 local terms energy: -162.141700 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -47.806 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -12.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -341.514897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.514897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.514897 (E_RNA) where: Base-Base interactions energy: -200.176 where: short stacking energy: -113.073 Base-Backbone interact. energy: 0.833 local terms energy: -142.171468 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -20.245 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: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -205.641335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.641335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.641335 (E_RNA) where: Base-Base interactions energy: -79.296 where: short stacking energy: -68.366 Base-Backbone interact. energy: -0.744 local terms energy: -125.601209 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -2.685 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: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -762.273728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.273728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.273728 (E_RNA) where: Base-Base interactions energy: -523.567 where: short stacking energy: -240.696 Base-Backbone interact. energy: -1.731 local terms energy: -236.975864 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -70.776 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: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -746.127043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.127043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.127043 (E_RNA) where: Base-Base interactions energy: -500.887 where: short stacking energy: -213.502 Base-Backbone interact. energy: -1.496 local terms energy: -243.744248 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -54.157 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -68.634 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: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -726.492893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.492893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.492893 (E_RNA) where: Base-Base interactions energy: -509.111 where: short stacking energy: -222.434 Base-Backbone interact. energy: -0.492 local terms energy: -216.890517 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -36.593 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: 391 Temperature: 1.050000 Total energy: -713.982733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.982733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.982733 (E_RNA) where: Base-Base interactions energy: -500.707 where: short stacking energy: -213.400 Base-Backbone interact. energy: -3.323 local terms energy: -209.952372 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -61.322 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: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -570.293577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.293577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.293577 (E_RNA) where: Base-Base interactions energy: -372.914 where: short stacking energy: -152.497 Base-Backbone interact. energy: -3.010 local terms energy: -194.369845 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -37.334 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: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -593.852033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.852033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.852033 (E_RNA) where: Base-Base interactions energy: -392.650 where: short stacking energy: -185.963 Base-Backbone interact. energy: -0.810 local terms energy: -200.392281 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -45.822 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: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -501.080354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.080354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.080354 (E_RNA) where: Base-Base interactions energy: -320.809 where: short stacking energy: -156.487 Base-Backbone interact. energy: -0.896 local terms energy: -179.374899 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -36.551 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: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -358.333846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.333846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.333846 (E_RNA) where: Base-Base interactions energy: -205.983 where: short stacking energy: -105.977 Base-Backbone interact. energy: -0.613 local terms energy: -151.738529 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -16.146 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: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -330.836036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.836036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.836036 (E_RNA) where: Base-Base interactions energy: -170.795 where: short stacking energy: -108.752 Base-Backbone interact. energy: -1.447 local terms energy: -158.594122 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -16.091 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: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -216.290142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.290142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.290142 (E_RNA) where: Base-Base interactions energy: -82.206 where: short stacking energy: -61.120 Base-Backbone interact. energy: -2.135 local terms energy: -131.949867 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: 4.923 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: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -775.228144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.228144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.228144 (E_RNA) where: Base-Base interactions energy: -525.247 where: short stacking energy: -246.304 Base-Backbone interact. energy: -0.651 local terms energy: -249.330964 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -42.602 tors. eta vs tors. theta energy: -71.329 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: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -762.829675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.829675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.829675 (E_RNA) where: Base-Base interactions energy: -506.888 where: short stacking energy: -218.647 Base-Backbone interact. energy: -0.674 local terms energy: -255.267483 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -54.151 flat angles P-C4'-P energy: -41.559 tors. eta vs tors. theta energy: -72.106 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: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -716.878576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.878576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.878576 (E_RNA) where: Base-Base interactions energy: -485.841 where: short stacking energy: -215.248 Base-Backbone interact. energy: -2.535 local terms energy: -228.502734 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -66.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -667.606379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.606379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.606379 (E_RNA) where: Base-Base interactions energy: -448.878 where: short stacking energy: -188.765 Base-Backbone interact. energy: -2.399 local terms energy: -216.329001 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -44.292 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: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -595.261739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.261739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.261739 (E_RNA) where: Base-Base interactions energy: -396.992 where: short stacking energy: -186.824 Base-Backbone interact. energy: -0.770 local terms energy: -197.499455 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -51.209 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -51.331 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: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -532.493232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.493232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.493232 (E_RNA) where: Base-Base interactions energy: -355.486 where: short stacking energy: -142.612 Base-Backbone interact. energy: 0.202 local terms energy: -177.209614 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -28.124 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: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -522.308108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.308108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.308108 (E_RNA) where: Base-Base interactions energy: -347.139 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.634 local terms energy: -174.535285 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -40.090 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -35.327 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: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -410.106204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.106204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.106204 (E_RNA) where: Base-Base interactions energy: -263.641 where: short stacking energy: -132.106 Base-Backbone interact. energy: 2.278 local terms energy: -148.743127 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -16.198 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: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -231.362831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.362831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.362831 (E_RNA) where: Base-Base interactions energy: -76.410 where: short stacking energy: -48.980 Base-Backbone interact. energy: 0.146 local terms energy: -155.099189 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -0.230 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: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -278.866695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.866695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.866695 (E_RNA) where: Base-Base interactions energy: -144.151 where: short stacking energy: -93.648 Base-Backbone interact. energy: -0.746 local terms energy: -133.969421 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -2.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -772.386384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.386384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.386384 (E_RNA) where: Base-Base interactions energy: -518.226 where: short stacking energy: -240.120 Base-Backbone interact. energy: -1.426 local terms energy: -252.734759 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -70.425 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: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -752.273719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.273719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.273719 (E_RNA) where: Base-Base interactions energy: -515.895 where: short stacking energy: -221.273 Base-Backbone interact. energy: -0.212 local terms energy: -236.166164 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -72.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -707.353128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.353128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.353128 (E_RNA) where: Base-Base interactions energy: -476.877 where: short stacking energy: -214.193 Base-Backbone interact. energy: 0.775 local terms energy: -231.251375 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -67.973 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: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -716.325842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.325842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.325842 (E_RNA) where: Base-Base interactions energy: -496.662 where: short stacking energy: -225.347 Base-Backbone interact. energy: 0.343 local terms energy: -220.006861 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -62.577 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: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -595.512137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.512137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.512137 (E_RNA) where: Base-Base interactions energy: -378.758 where: short stacking energy: -170.486 Base-Backbone interact. energy: -2.132 local terms energy: -214.621710 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -49.280 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: 393 Temperature: 1.150000 Total energy: -524.523142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.523142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.523142 (E_RNA) where: Base-Base interactions energy: -344.405 where: short stacking energy: -175.669 Base-Backbone interact. energy: 1.139 local terms energy: -181.257487 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -28.608 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: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -505.867184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.867184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.867184 (E_RNA) where: Base-Base interactions energy: -328.466 where: short stacking energy: -152.708 Base-Backbone interact. energy: -0.092 local terms energy: -177.309098 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -38.003 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: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -415.239980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.239980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.239980 (E_RNA) where: Base-Base interactions energy: -259.779 where: short stacking energy: -122.839 Base-Backbone interact. energy: -3.330 local terms energy: -152.131364 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -22.120 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: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -218.364354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.364354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.364354 (E_RNA) where: Base-Base interactions energy: -77.181 where: short stacking energy: -70.843 Base-Backbone interact. energy: -1.050 local terms energy: -140.133932 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -2.071 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: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -293.989397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.989397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.989397 (E_RNA) where: Base-Base interactions energy: -170.031 where: short stacking energy: -92.769 Base-Backbone interact. energy: -0.892 local terms energy: -123.066792 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -7.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -778.829856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.829856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.829856 (E_RNA) where: Base-Base interactions energy: -528.228 where: short stacking energy: -234.916 Base-Backbone interact. energy: -0.291 local terms energy: -250.310584 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -73.827 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: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -748.286442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.286442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.286442 (E_RNA) where: Base-Base interactions energy: -499.773 where: short stacking energy: -228.430 Base-Backbone interact. energy: -1.237 local terms energy: -247.276535 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -36.048 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: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -719.048275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.048275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.048275 (E_RNA) where: Base-Base interactions energy: -497.264 where: short stacking energy: -223.887 Base-Backbone interact. energy: -0.356 local terms energy: -221.428165 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -53.713 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -64.519 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: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -707.506396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.506396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.506396 (E_RNA) where: Base-Base interactions energy: -477.985 where: short stacking energy: -200.310 Base-Backbone interact. energy: -1.654 local terms energy: -227.866772 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -62.989 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: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -645.971308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.971308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.971308 (E_RNA) where: Base-Base interactions energy: -418.193 where: short stacking energy: -194.102 Base-Backbone interact. energy: -1.606 local terms energy: -226.173040 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -59.010 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: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -527.434506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.434506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.434506 (E_RNA) where: Base-Base interactions energy: -338.018 where: short stacking energy: -148.106 Base-Backbone interact. energy: -0.860 local terms energy: -188.556587 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -483.743910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.743910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.743910 (E_RNA) where: Base-Base interactions energy: -322.509 where: short stacking energy: -139.651 Base-Backbone interact. energy: 3.196 local terms energy: -164.430316 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -26.206 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: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -436.729037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.729037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.729037 (E_RNA) where: Base-Base interactions energy: -251.639 where: short stacking energy: -123.564 Base-Backbone interact. energy: -1.657 local terms energy: -183.432933 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -30.218 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: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -279.732998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.732998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.732998 (E_RNA) where: Base-Base interactions energy: -128.916 where: short stacking energy: -79.377 Base-Backbone interact. energy: -1.002 local terms energy: -149.815599 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -5.992 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: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -217.041463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.041463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.041463 (E_RNA) where: Base-Base interactions energy: -90.015 where: short stacking energy: -66.756 Base-Backbone interact. energy: 0.262 local terms energy: -127.288418 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -1.158 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: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -763.428481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.428481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.428481 (E_RNA) where: Base-Base interactions energy: -516.211 where: short stacking energy: -227.770 Base-Backbone interact. energy: -0.943 local terms energy: -246.274247 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -71.464 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: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -754.034571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.034571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.034571 (E_RNA) where: Base-Base interactions energy: -511.709 where: short stacking energy: -224.700 Base-Backbone interact. energy: -0.333 local terms energy: -241.993053 where: bonds (distance) C4'-P energy: -47.233 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -64.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -741.622859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.622859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.622859 (E_RNA) where: Base-Base interactions energy: -505.258 where: short stacking energy: -235.561 Base-Backbone interact. energy: 1.179 local terms energy: -237.543593 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -53.654 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -65.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -641.661248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.661248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.661248 (E_RNA) where: Base-Base interactions energy: -428.556 where: short stacking energy: -194.563 Base-Backbone interact. energy: -0.520 local terms energy: -212.585875 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -48.560 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: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -699.425179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.425179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.425179 (E_RNA) where: Base-Base interactions energy: -474.171 where: short stacking energy: -211.414 Base-Backbone interact. energy: 0.257 local terms energy: -225.511580 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -62.710 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: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -534.934341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.934341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.934341 (E_RNA) where: Base-Base interactions energy: -335.305 where: short stacking energy: -162.127 Base-Backbone interact. energy: -2.887 local terms energy: -196.742093 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -45.695 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: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -492.883938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.883938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.883938 (E_RNA) where: Base-Base interactions energy: -308.132 where: short stacking energy: -136.028 Base-Backbone interact. energy: 3.418 local terms energy: -188.169861 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -432.485086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.485086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.485086 (E_RNA) where: Base-Base interactions energy: -265.817 where: short stacking energy: -121.983 Base-Backbone interact. energy: 0.428 local terms energy: -167.096289 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -319.052077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.052077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.052077 (E_RNA) where: Base-Base interactions energy: -181.364 where: short stacking energy: -90.140 Base-Backbone interact. energy: -1.109 local terms energy: -136.579163 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -17.069 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: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -254.971787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.971787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.971787 (E_RNA) where: Base-Base interactions energy: -130.368 where: short stacking energy: -81.900 Base-Backbone interact. energy: 5.539 local terms energy: -130.143202 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: 7.558 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: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -772.472850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.472850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.472850 (E_RNA) where: Base-Base interactions energy: -531.743 where: short stacking energy: -227.585 Base-Backbone interact. energy: -1.032 local terms energy: -239.698501 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -66.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -777.367820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.367820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.367820 (E_RNA) where: Base-Base interactions energy: -534.733 where: short stacking energy: -231.428 Base-Backbone interact. energy: 0.172 local terms energy: -242.807633 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -70.795 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: 396 Temperature: 1.000000 Total energy: -745.029468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.029468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.029468 (E_RNA) where: Base-Base interactions energy: -501.998 where: short stacking energy: -236.986 Base-Backbone interact. energy: -0.932 local terms energy: -242.099488 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -72.297 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: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -628.827644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.827644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.827644 (E_RNA) where: Base-Base interactions energy: -429.715 where: short stacking energy: -191.317 Base-Backbone interact. energy: -0.654 local terms energy: -198.459225 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -45.379 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: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -695.127355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.127355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.127355 (E_RNA) where: Base-Base interactions energy: -473.014 where: short stacking energy: -210.184 Base-Backbone interact. energy: 0.371 local terms energy: -222.485080 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -23.096 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: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -552.403455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.403455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.403455 (E_RNA) where: Base-Base interactions energy: -352.789 where: short stacking energy: -179.182 Base-Backbone interact. energy: -0.907 local terms energy: -198.707332 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -46.427 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: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -525.615568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.615568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.615568 (E_RNA) where: Base-Base interactions energy: -334.614 where: short stacking energy: -147.698 Base-Backbone interact. energy: -1.344 local terms energy: -189.658502 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -34.319 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: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -428.351472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.351472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.351472 (E_RNA) where: Base-Base interactions energy: -275.509 where: short stacking energy: -130.696 Base-Backbone interact. energy: -0.984 local terms energy: -151.859038 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -23.153 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: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -296.482475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.482475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.482475 (E_RNA) where: Base-Base interactions energy: -137.765 where: short stacking energy: -85.025 Base-Backbone interact. energy: 4.145 local terms energy: -162.861994 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -7.237 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: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -276.599599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.599599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.599599 (E_RNA) where: Base-Base interactions energy: -153.029 where: short stacking energy: -90.853 Base-Backbone interact. energy: 0.575 local terms energy: -124.144653 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: 1.980 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: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -763.488560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.488560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.488560 (E_RNA) where: Base-Base interactions energy: -516.049 where: short stacking energy: -224.285 Base-Backbone interact. energy: -0.761 local terms energy: -246.677718 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -54.551 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -67.027 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: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -773.739807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.739807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.739807 (E_RNA) where: Base-Base interactions energy: -530.011 where: short stacking energy: -235.216 Base-Backbone interact. energy: -0.500 local terms energy: -243.228535 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -36.024 tors. eta vs tors. theta energy: -68.513 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: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -732.434181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.434181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.434181 (E_RNA) where: Base-Base interactions energy: -504.756 where: short stacking energy: -242.982 Base-Backbone interact. energy: -1.241 local terms energy: -226.437644 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -65.899 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: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -710.814094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.814094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.814094 (E_RNA) where: Base-Base interactions energy: -478.275 where: short stacking energy: -206.913 Base-Backbone interact. energy: 0.745 local terms energy: -233.283639 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -64.634 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: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -604.980103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.980103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.980103 (E_RNA) where: Base-Base interactions energy: -407.285 where: short stacking energy: -190.690 Base-Backbone interact. energy: -1.368 local terms energy: -196.327085 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -48.777 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: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -547.069771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.069771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.069771 (E_RNA) where: Base-Base interactions energy: -359.595 where: short stacking energy: -177.729 Base-Backbone interact. energy: -0.070 local terms energy: -187.404811 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -52.087 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: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -517.778084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.778084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.778084 (E_RNA) where: Base-Base interactions energy: -346.425 where: short stacking energy: -142.303 Base-Backbone interact. energy: -0.398 local terms energy: -170.954662 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -316.497037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.497037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.497037 (E_RNA) where: Base-Base interactions energy: -160.575 where: short stacking energy: -95.087 Base-Backbone interact. energy: 0.463 local terms energy: -156.384868 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -13.257 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: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -407.307954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.307954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.307954 (E_RNA) where: Base-Base interactions energy: -251.347 where: short stacking energy: -111.323 Base-Backbone interact. energy: -2.257 local terms energy: -153.703698 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -21.378 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: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -208.814444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.814444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.814444 (E_RNA) where: Base-Base interactions energy: -93.217 where: short stacking energy: -82.572 Base-Backbone interact. energy: -0.325 local terms energy: -115.272057 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -10.445 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: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -771.983291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.983291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.983291 (E_RNA) where: Base-Base interactions energy: -529.392 where: short stacking energy: -237.689 Base-Backbone interact. energy: -0.753 local terms energy: -241.838294 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -68.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -738.440642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.440642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.440642 (E_RNA) where: Base-Base interactions energy: -506.987 where: short stacking energy: -225.845 Base-Backbone interact. energy: -0.716 local terms energy: -230.737032 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -64.537 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: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -731.450304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.450304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.450304 (E_RNA) where: Base-Base interactions energy: -494.478 where: short stacking energy: -212.922 Base-Backbone interact. energy: -1.726 local terms energy: -235.245613 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -50.793 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -63.149 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: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -691.288339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.288339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.288339 (E_RNA) where: Base-Base interactions energy: -476.186 where: short stacking energy: -212.060 Base-Backbone interact. energy: 1.511 local terms energy: -216.613582 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -58.103 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: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -626.050995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.050995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.050995 (E_RNA) where: Base-Base interactions energy: -415.335 where: short stacking energy: -169.600 Base-Backbone interact. energy: -2.154 local terms energy: -208.561214 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -46.152 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: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -541.886190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.886190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.886190 (E_RNA) where: Base-Base interactions energy: -353.107 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.199 local terms energy: -188.580495 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -50.966 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: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -545.199439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.199439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.199439 (E_RNA) where: Base-Base interactions energy: -364.207 where: short stacking energy: -155.622 Base-Backbone interact. energy: -1.482 local terms energy: -179.510407 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -38.413 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: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -326.599890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.599890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.599890 (E_RNA) where: Base-Base interactions energy: -166.339 where: short stacking energy: -112.871 Base-Backbone interact. energy: 0.260 local terms energy: -160.520667 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -20.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -354.112396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.112396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.112396 (E_RNA) where: Base-Base interactions energy: -201.422 where: short stacking energy: -116.563 Base-Backbone interact. energy: -0.485 local terms energy: -152.205012 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -209.296475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.296475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.296475 (E_RNA) where: Base-Base interactions energy: -55.996 where: short stacking energy: -42.282 Base-Backbone interact. energy: -0.408 local terms energy: -152.892671 where: bonds (distance) C4'-P energy: -51.748 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: 4.397 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: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -786.013165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.013165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.013165 (E_RNA) where: Base-Base interactions energy: -535.040 where: short stacking energy: -253.208 Base-Backbone interact. energy: -2.411 local terms energy: -248.562565 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -74.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -733.309532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.309532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.309532 (E_RNA) where: Base-Base interactions energy: -501.780 where: short stacking energy: -217.740 Base-Backbone interact. energy: -1.124 local terms energy: -230.405583 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -69.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -723.186679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.186679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.186679 (E_RNA) where: Base-Base interactions energy: -483.250 where: short stacking energy: -216.138 Base-Backbone interact. energy: -1.049 local terms energy: -238.887976 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -54.144 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -63.122 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: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -712.174891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.174891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.174891 (E_RNA) where: Base-Base interactions energy: -485.549 where: short stacking energy: -214.449 Base-Backbone interact. energy: -1.061 local terms energy: -225.565097 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -63.361 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: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -613.907251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.907251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.907251 (E_RNA) where: Base-Base interactions energy: -419.341 where: short stacking energy: -173.983 Base-Backbone interact. energy: -3.505 local terms energy: -191.060891 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -44.595 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: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -560.045243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.045243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.045243 (E_RNA) where: Base-Base interactions energy: -375.761 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.461 local terms energy: -183.823359 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -35.873 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: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -495.245507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.245507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.245507 (E_RNA) where: Base-Base interactions energy: -321.609 where: short stacking energy: -137.734 Base-Backbone interact. energy: -0.413 local terms energy: -173.222830 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -24.854 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: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -424.686717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.686717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.686717 (E_RNA) where: Base-Base interactions energy: -239.384 where: short stacking energy: -123.188 Base-Backbone interact. energy: -1.077 local terms energy: -184.225408 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -25.230 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: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -281.316832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.316832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.316832 (E_RNA) where: Base-Base interactions energy: -148.430 where: short stacking energy: -91.330 Base-Backbone interact. energy: 5.282 local terms energy: -138.168372 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -8.447 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: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -191.749756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.749756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.749756 (E_RNA) where: Base-Base interactions energy: -62.549 where: short stacking energy: -51.472 Base-Backbone interact. energy: 0.504 local terms energy: -129.705024 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -1.581 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: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -793.032309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.032309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.032309 (E_RNA) where: Base-Base interactions energy: -538.187 where: short stacking energy: -246.344 Base-Backbone interact. energy: -1.023 local terms energy: -253.822737 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -72.452 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: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -740.624617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.624617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.624617 (E_RNA) where: Base-Base interactions energy: -496.053 where: short stacking energy: -210.828 Base-Backbone interact. energy: -0.108 local terms energy: -244.463125 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -67.551 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: 400 Temperature: 1.000000 Total energy: -701.418173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.418173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.418173 (E_RNA) where: Base-Base interactions energy: -483.090 where: short stacking energy: -208.016 Base-Backbone interact. energy: 0.751 local terms energy: -219.078567 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -57.459 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: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -731.304202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.304202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.304202 (E_RNA) where: Base-Base interactions energy: -482.264 where: short stacking energy: -220.726 Base-Backbone interact. energy: -0.792 local terms energy: -248.247903 where: bonds (distance) C4'-P energy: -44.513 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -69.161 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: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -601.957676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.957676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.957676 (E_RNA) where: Base-Base interactions energy: -409.975 where: short stacking energy: -186.787 Base-Backbone interact. energy: -1.401 local terms energy: -190.582279 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -561.839944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.839944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.839944 (E_RNA) where: Base-Base interactions energy: -367.617 where: short stacking energy: -162.766 Base-Backbone interact. energy: -2.465 local terms energy: -191.757372 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -34.996 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: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -451.066591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.066591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.066591 (E_RNA) where: Base-Base interactions energy: -276.208 where: short stacking energy: -134.080 Base-Backbone interact. energy: 0.194 local terms energy: -175.052369 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -385.294690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.294690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.294690 (E_RNA) where: Base-Base interactions energy: -228.540 where: short stacking energy: -125.758 Base-Backbone interact. energy: 1.863 local terms energy: -158.617060 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -301.288052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.288052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.288052 (E_RNA) where: Base-Base interactions energy: -159.873 where: short stacking energy: -94.404 Base-Backbone interact. energy: 0.085 local terms energy: -141.499183 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -20.838 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: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -205.942248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.942248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.942248 (E_RNA) where: Base-Base interactions energy: -77.996 where: short stacking energy: -64.892 Base-Backbone interact. energy: -1.112 local terms energy: -126.835066 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: 0.990 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: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -791.058156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.058156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.058156 (E_RNA) where: Base-Base interactions energy: -541.818 where: short stacking energy: -239.916 Base-Backbone interact. energy: -1.128 local terms energy: -248.111641 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -52.136 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -74.980 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: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -748.686212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.686212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.686212 (E_RNA) where: Base-Base interactions energy: -499.398 where: short stacking energy: -232.477 Base-Backbone interact. energy: -0.265 local terms energy: -249.022754 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -41.631 tors. eta vs tors. theta energy: -68.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -720.490907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.490907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.490907 (E_RNA) where: Base-Base interactions energy: -504.349 where: short stacking energy: -233.169 Base-Backbone interact. energy: -0.741 local terms energy: -215.400541 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -64.057 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: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -700.626300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.626300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.626300 (E_RNA) where: Base-Base interactions energy: -486.165 where: short stacking energy: -216.469 Base-Backbone interact. energy: -0.389 local terms energy: -214.071756 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -21.957 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: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -599.827784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.827784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.827784 (E_RNA) where: Base-Base interactions energy: -399.327 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.481 local terms energy: -200.020377 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -561.198097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.198097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.198097 (E_RNA) where: Base-Base interactions energy: -370.462 where: short stacking energy: -152.205 Base-Backbone interact. energy: -2.261 local terms energy: -188.475430 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -22.474 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: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -481.410526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.410526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.410526 (E_RNA) where: Base-Base interactions energy: -302.649 where: short stacking energy: -142.584 Base-Backbone interact. energy: -0.520 local terms energy: -178.241399 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -30.620 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: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -321.502978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.502978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.502978 (E_RNA) where: Base-Base interactions energy: -165.953 where: short stacking energy: -98.747 Base-Backbone interact. energy: -0.868 local terms energy: -154.681978 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -9.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -322.484179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.484179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.484179 (E_RNA) where: Base-Base interactions energy: -178.524 where: short stacking energy: -97.769 Base-Backbone interact. energy: -1.292 local terms energy: -142.667643 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -18.725 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: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -216.329475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.329475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.329475 (E_RNA) where: Base-Base interactions energy: -86.132 where: short stacking energy: -77.111 Base-Backbone interact. energy: 1.616 local terms energy: -131.813584 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -4.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -779.853545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.853545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.853545 (E_RNA) where: Base-Base interactions energy: -548.782 where: short stacking energy: -226.232 Base-Backbone interact. energy: -1.167 local terms energy: -229.904716 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -63.847 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: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -738.679099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.679099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.679099 (E_RNA) where: Base-Base interactions energy: -506.648 where: short stacking energy: -232.535 Base-Backbone interact. energy: 0.146 local terms energy: -232.176895 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -67.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -730.690305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.690305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.690305 (E_RNA) where: Base-Base interactions energy: -496.391 where: short stacking energy: -223.427 Base-Backbone interact. energy: -1.070 local terms energy: -233.229716 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -61.841 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: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -683.423224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.423224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.423224 (E_RNA) where: Base-Base interactions energy: -465.262 where: short stacking energy: -211.462 Base-Backbone interact. energy: -1.206 local terms energy: -216.954367 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -58.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -564.920172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.920172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.920172 (E_RNA) where: Base-Base interactions energy: -370.125 where: short stacking energy: -164.381 Base-Backbone interact. energy: 0.121 local terms energy: -194.915950 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -41.039 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: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -549.999315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.999315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.999315 (E_RNA) where: Base-Base interactions energy: -360.228 where: short stacking energy: -158.739 Base-Backbone interact. energy: -0.103 local terms energy: -189.668245 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -30.724 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: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -456.083764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.083764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.083764 (E_RNA) where: Base-Base interactions energy: -277.558 where: short stacking energy: -128.018 Base-Backbone interact. energy: -2.078 local terms energy: -176.448164 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -26.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -303.759597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.759597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.759597 (E_RNA) where: Base-Base interactions energy: -155.230 where: short stacking energy: -91.907 Base-Backbone interact. energy: 0.085 local terms energy: -148.614155 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -372.820576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.820576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.820576 (E_RNA) where: Base-Base interactions energy: -218.322 where: short stacking energy: -128.466 Base-Backbone interact. energy: -0.554 local terms energy: -153.944380 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -23.840 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: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -209.621355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.621355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.621355 (E_RNA) where: Base-Base interactions energy: -106.120 where: short stacking energy: -66.868 Base-Backbone interact. energy: -1.303 local terms energy: -102.198862 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -21.868 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: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -763.979476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.979476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.979476 (E_RNA) where: Base-Base interactions energy: -524.092 where: short stacking energy: -217.397 Base-Backbone interact. energy: -0.193 local terms energy: -239.694934 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -72.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -736.777184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.777184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.777184 (E_RNA) where: Base-Base interactions energy: -505.728 where: short stacking energy: -219.859 Base-Backbone interact. energy: -0.155 local terms energy: -230.894131 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -63.994 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: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -732.293989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.293989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.293989 (E_RNA) where: Base-Base interactions energy: -487.863 where: short stacking energy: -212.130 Base-Backbone interact. energy: 2.078 local terms energy: -246.508913 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -53.012 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -68.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -700.720143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.720143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.720143 (E_RNA) where: Base-Base interactions energy: -476.180 where: short stacking energy: -214.121 Base-Backbone interact. energy: 2.348 local terms energy: -226.887484 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -71.839 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: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -638.981851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.981851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.981851 (E_RNA) where: Base-Base interactions energy: -414.274 where: short stacking energy: -200.180 Base-Backbone interact. energy: -1.373 local terms energy: -223.334701 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -58.786 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: 403 Temperature: 1.150000 Total energy: -514.235279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.235279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.235279 (E_RNA) where: Base-Base interactions energy: -328.148 where: short stacking energy: -142.496 Base-Backbone interact. energy: -1.346 local terms energy: -184.740545 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -33.227 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: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -435.227189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.227189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.227189 (E_RNA) where: Base-Base interactions energy: -277.653 where: short stacking energy: -130.963 Base-Backbone interact. energy: -0.167 local terms energy: -157.407025 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -27.463 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: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -370.095560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.095560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.095560 (E_RNA) where: Base-Base interactions energy: -197.036 where: short stacking energy: -100.711 Base-Backbone interact. energy: -0.026 local terms energy: -173.033936 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -30.014 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: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -288.598536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.598536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.598536 (E_RNA) where: Base-Base interactions energy: -152.415 where: short stacking energy: -99.231 Base-Backbone interact. energy: -1.041 local terms energy: -135.142120 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -5.988 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: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -193.599714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.599714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.599714 (E_RNA) where: Base-Base interactions energy: -70.478 where: short stacking energy: -64.093 Base-Backbone interact. energy: -0.353 local terms energy: -122.767838 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: 10.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -781.245743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.245743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.245743 (E_RNA) where: Base-Base interactions energy: -549.508 where: short stacking energy: -229.605 Base-Backbone interact. energy: -1.247 local terms energy: -230.490970 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -67.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -730.324232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.324232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.324232 (E_RNA) where: Base-Base interactions energy: -497.931 where: short stacking energy: -228.333 Base-Backbone interact. energy: -0.767 local terms energy: -231.626867 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -63.584 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: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -719.748474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.748474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.748474 (E_RNA) where: Base-Base interactions energy: -481.634 where: short stacking energy: -206.832 Base-Backbone interact. energy: -0.520 local terms energy: -237.594520 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -55.514 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -64.827 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: 404 Temperature: 1.050000 Total energy: -702.875764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.875764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.875764 (E_RNA) where: Base-Base interactions energy: -493.206 where: short stacking energy: -220.477 Base-Backbone interact. energy: -0.639 local terms energy: -209.030224 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -64.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -602.790200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.790200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.790200 (E_RNA) where: Base-Base interactions energy: -398.709 where: short stacking energy: -187.108 Base-Backbone interact. energy: 0.544 local terms energy: -204.625432 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -541.575789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.575789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.575789 (E_RNA) where: Base-Base interactions energy: -354.370 where: short stacking energy: -169.530 Base-Backbone interact. energy: -1.366 local terms energy: -185.840612 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -488.884358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.884358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.884358 (E_RNA) where: Base-Base interactions energy: -288.642 where: short stacking energy: -132.137 Base-Backbone interact. energy: -0.262 local terms energy: -199.980222 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -32.631 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: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -427.020542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.020542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.020542 (E_RNA) where: Base-Base interactions energy: -265.041 where: short stacking energy: -123.383 Base-Backbone interact. energy: -0.527 local terms energy: -161.452726 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -251.962486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.962486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.962486 (E_RNA) where: Base-Base interactions energy: -125.133 where: short stacking energy: -78.236 Base-Backbone interact. energy: 0.853 local terms energy: -127.682712 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -208.112729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.112729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.112729 (E_RNA) where: Base-Base interactions energy: -73.305 where: short stacking energy: -72.472 Base-Backbone interact. energy: 1.835 local terms energy: -136.643511 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -21.901 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: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -792.364861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.364861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.364861 (E_RNA) where: Base-Base interactions energy: -538.923 where: short stacking energy: -225.357 Base-Backbone interact. energy: -1.657 local terms energy: -251.785006 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -38.412 tors. eta vs tors. theta energy: -63.594 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: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -737.449805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.449805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.449805 (E_RNA) where: Base-Base interactions energy: -502.568 where: short stacking energy: -225.977 Base-Backbone interact. energy: 1.363 local terms energy: -236.244483 where: bonds (distance) C4'-P energy: -49.606 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -61.247 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: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -717.481374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.481374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.481374 (E_RNA) where: Base-Base interactions energy: -484.612 where: short stacking energy: -217.790 Base-Backbone interact. energy: -0.946 local terms energy: -231.923208 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -66.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -693.445542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.445542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.445542 (E_RNA) where: Base-Base interactions energy: -478.553 where: short stacking energy: -220.522 Base-Backbone interact. energy: 0.052 local terms energy: -214.945262 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -60.068 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: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -598.685305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.685305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.685305 (E_RNA) where: Base-Base interactions energy: -391.037 where: short stacking energy: -176.992 Base-Backbone interact. energy: -1.114 local terms energy: -206.534270 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -540.829167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.829167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.829167 (E_RNA) where: Base-Base interactions energy: -365.828 where: short stacking energy: -167.428 Base-Backbone interact. energy: 0.793 local terms energy: -175.793892 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -33.635 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: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -482.734472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.734472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.734472 (E_RNA) where: Base-Base interactions energy: -309.787 where: short stacking energy: -138.072 Base-Backbone interact. energy: 2.182 local terms energy: -175.128785 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -25.084 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: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -444.256405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.256405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.256405 (E_RNA) where: Base-Base interactions energy: -286.500 where: short stacking energy: -135.838 Base-Backbone interact. energy: 2.230 local terms energy: -159.986642 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -24.796 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: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -221.278606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.278606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.278606 (E_RNA) where: Base-Base interactions energy: -96.197 where: short stacking energy: -72.631 Base-Backbone interact. energy: -0.650 local terms energy: -124.431662 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -0.488 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: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -199.363165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.363165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.363165 (E_RNA) where: Base-Base interactions energy: -87.185 where: short stacking energy: -54.451 Base-Backbone interact. energy: 0.868 local terms energy: -113.045678 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -0.128 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: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -778.796742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.796742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.796742 (E_RNA) where: Base-Base interactions energy: -544.865 where: short stacking energy: -233.306 Base-Backbone interact. energy: -0.370 local terms energy: -233.561559 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -61.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -732.892206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.892206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.892206 (E_RNA) where: Base-Base interactions energy: -490.732 where: short stacking energy: -223.832 Base-Backbone interact. energy: 0.070 local terms energy: -242.230023 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -55.643 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -65.965 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: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -725.827457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.827457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.827457 (E_RNA) where: Base-Base interactions energy: -484.500 where: short stacking energy: -216.331 Base-Backbone interact. energy: -0.696 local terms energy: -240.631155 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -65.290 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: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -698.592253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.592253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.592253 (E_RNA) where: Base-Base interactions energy: -477.792 where: short stacking energy: -231.211 Base-Backbone interact. energy: -1.434 local terms energy: -219.366727 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -29.121 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: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -601.004586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.004586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.004586 (E_RNA) where: Base-Base interactions energy: -405.183 where: short stacking energy: -175.554 Base-Backbone interact. energy: -0.582 local terms energy: -195.239446 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -518.477598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.477598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.477598 (E_RNA) where: Base-Base interactions energy: -331.880 where: short stacking energy: -151.798 Base-Backbone interact. energy: 1.168 local terms energy: -187.765728 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -32.203 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: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -468.325265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.325265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.325265 (E_RNA) where: Base-Base interactions energy: -298.075 where: short stacking energy: -143.313 Base-Backbone interact. energy: -1.098 local terms energy: -169.152488 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -24.914 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: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -408.179930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.179930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.179930 (E_RNA) where: Base-Base interactions energy: -245.438 where: short stacking energy: -112.504 Base-Backbone interact. energy: -1.461 local terms energy: -161.280822 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -25.370 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: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -207.944895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.944895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.944895 (E_RNA) where: Base-Base interactions energy: -67.049 where: short stacking energy: -62.291 Base-Backbone interact. energy: -0.182 local terms energy: -140.714245 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: 8.564 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: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -196.860431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.860431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.860431 (E_RNA) where: Base-Base interactions energy: -70.558 where: short stacking energy: -53.545 Base-Backbone interact. energy: -0.100 local terms energy: -126.202817 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -15.511 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: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -766.901097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.901097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.901097 (E_RNA) where: Base-Base interactions energy: -530.304 where: short stacking energy: -226.594 Base-Backbone interact. energy: -0.755 local terms energy: -235.841600 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -66.995 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: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -737.629572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.629572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.629572 (E_RNA) where: Base-Base interactions energy: -495.492 where: short stacking energy: -220.272 Base-Backbone interact. energy: -1.725 local terms energy: -240.412475 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -69.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -730.023950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.023950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.023950 (E_RNA) where: Base-Base interactions energy: -487.704 where: short stacking energy: -223.967 Base-Backbone interact. energy: -0.611 local terms energy: -241.709243 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -64.070 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: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -713.999909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.999909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.999909 (E_RNA) where: Base-Base interactions energy: -480.982 where: short stacking energy: -221.780 Base-Backbone interact. energy: 3.077 local terms energy: -236.095093 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -72.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -622.418783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.418783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.418783 (E_RNA) where: Base-Base interactions energy: -410.570 where: short stacking energy: -165.772 Base-Backbone interact. energy: -2.243 local terms energy: -209.605175 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -42.149 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: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -514.345781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.345781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.345781 (E_RNA) where: Base-Base interactions energy: -330.620 where: short stacking energy: -149.005 Base-Backbone interact. energy: -0.812 local terms energy: -182.913737 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -492.773290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.773290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.773290 (E_RNA) where: Base-Base interactions energy: -323.873 where: short stacking energy: -149.692 Base-Backbone interact. energy: -1.540 local terms energy: -167.360391 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -33.923 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: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -421.753097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.753097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.753097 (E_RNA) where: Base-Base interactions energy: -253.733 where: short stacking energy: -117.275 Base-Backbone interact. energy: -0.906 local terms energy: -167.114243 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -25.677 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: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -255.164078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.164078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.164078 (E_RNA) where: Base-Base interactions energy: -122.912 where: short stacking energy: -105.178 Base-Backbone interact. energy: -0.682 local terms energy: -131.570540 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -10.915 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: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -183.857951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.857951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.857951 (E_RNA) where: Base-Base interactions energy: -86.176 where: short stacking energy: -58.862 Base-Backbone interact. energy: -0.959 local terms energy: -96.722949 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: 9.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -779.841856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.841856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.841856 (E_RNA) where: Base-Base interactions energy: -518.912 where: short stacking energy: -224.874 Base-Backbone interact. energy: -0.788 local terms energy: -260.141354 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -56.212 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -75.604 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: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -730.562459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.562459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.562459 (E_RNA) where: Base-Base interactions energy: -487.826 where: short stacking energy: -229.710 Base-Backbone interact. energy: -0.206 local terms energy: -242.530463 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -68.721 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: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -720.609599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.609599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.609599 (E_RNA) where: Base-Base interactions energy: -511.905 where: short stacking energy: -231.093 Base-Backbone interact. energy: -1.811 local terms energy: -206.893164 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -29.800 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: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -713.746483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.746483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.746483 (E_RNA) where: Base-Base interactions energy: -485.496 where: short stacking energy: -222.818 Base-Backbone interact. energy: -0.501 local terms energy: -227.749186 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -48.675 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -65.800 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: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -617.321424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.321424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.321424 (E_RNA) where: Base-Base interactions energy: -430.607 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.897 local terms energy: -185.816993 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -503.817219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.817219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.817219 (E_RNA) where: Base-Base interactions energy: -332.390 where: short stacking energy: -145.830 Base-Backbone interact. energy: -0.367 local terms energy: -171.060390 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -26.029 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: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -514.208951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.208951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.208951 (E_RNA) where: Base-Base interactions energy: -335.201 where: short stacking energy: -172.401 Base-Backbone interact. energy: -1.090 local terms energy: -177.918889 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -44.101 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: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -424.296250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.296250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.296250 (E_RNA) where: Base-Base interactions energy: -265.747 where: short stacking energy: -122.412 Base-Backbone interact. energy: 2.010 local terms energy: -160.558921 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -21.187 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: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -228.699268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.699268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.699268 (E_RNA) where: Base-Base interactions energy: -105.689 where: short stacking energy: -73.383 Base-Backbone interact. energy: -1.063 local terms energy: -121.947951 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: 2.973 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: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -202.520442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.520442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.520442 (E_RNA) where: Base-Base interactions energy: -62.271 where: short stacking energy: -60.728 Base-Backbone interact. energy: -0.916 local terms energy: -139.334050 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -0.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -767.025935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.025935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.025935 (E_RNA) where: Base-Base interactions energy: -515.535 where: short stacking energy: -229.044 Base-Backbone interact. energy: -0.428 local terms energy: -251.062328 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -68.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -731.799569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.799569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.799569 (E_RNA) where: Base-Base interactions energy: -490.283 where: short stacking energy: -227.981 Base-Backbone interact. energy: -1.352 local terms energy: -240.165052 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -68.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -716.692129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.692129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.692129 (E_RNA) where: Base-Base interactions energy: -490.551 where: short stacking energy: -229.052 Base-Backbone interact. energy: -1.688 local terms energy: -224.453099 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -68.471 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: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -652.008959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.008959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.008959 (E_RNA) where: Base-Base interactions energy: -437.319 where: short stacking energy: -183.615 Base-Backbone interact. energy: -0.867 local terms energy: -213.822541 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -677.606761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.606761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.606761 (E_RNA) where: Base-Base interactions energy: -469.910 where: short stacking energy: -217.320 Base-Backbone interact. energy: -0.093 local terms energy: -207.604115 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -58.219 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: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -534.758830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.758830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.758830 (E_RNA) where: Base-Base interactions energy: -343.268 where: short stacking energy: -159.681 Base-Backbone interact. energy: 1.575 local terms energy: -193.065661 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -498.059221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.059221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.059221 (E_RNA) where: Base-Base interactions energy: -339.148 where: short stacking energy: -138.863 Base-Backbone interact. energy: 3.465 local terms energy: -162.375880 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -19.926 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: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -421.022246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.022246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.022246 (E_RNA) where: Base-Base interactions energy: -263.325 where: short stacking energy: -135.712 Base-Backbone interact. energy: -0.257 local terms energy: -157.440124 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -28.792 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: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -203.191267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.191267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.191267 (E_RNA) where: Base-Base interactions energy: -85.995 where: short stacking energy: -78.153 Base-Backbone interact. energy: -0.119 local terms energy: -117.077859 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: 6.907 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: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -213.123616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.123616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.123616 (E_RNA) where: Base-Base interactions energy: -82.553 where: short stacking energy: -70.611 Base-Backbone interact. energy: -2.137 local terms energy: -128.433598 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -6.810 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: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -769.481830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.481830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.481830 (E_RNA) where: Base-Base interactions energy: -527.408 where: short stacking energy: -241.657 Base-Backbone interact. energy: -0.680 local terms energy: -241.394128 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -73.451 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: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -741.017783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.017783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.017783 (E_RNA) where: Base-Base interactions energy: -498.207 where: short stacking energy: -224.633 Base-Backbone interact. energy: 0.160 local terms energy: -242.970719 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -33.667 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: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -730.019279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.019279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.019279 (E_RNA) where: Base-Base interactions energy: -478.364 where: short stacking energy: -224.368 Base-Backbone interact. energy: -0.209 local terms energy: -251.445717 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -69.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -664.393213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.393213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.393213 (E_RNA) where: Base-Base interactions energy: -447.548 where: short stacking energy: -191.587 Base-Backbone interact. energy: -0.952 local terms energy: -215.893163 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -55.917 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: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -660.519279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.519279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.519279 (E_RNA) where: Base-Base interactions energy: -446.330 where: short stacking energy: -194.199 Base-Backbone interact. energy: -0.520 local terms energy: -213.669286 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -59.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -505.393149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.393149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.393149 (E_RNA) where: Base-Base interactions energy: -314.089 where: short stacking energy: -141.878 Base-Backbone interact. energy: -1.595 local terms energy: -189.709417 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -470.065665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.065665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.065665 (E_RNA) where: Base-Base interactions energy: -293.681 where: short stacking energy: -139.985 Base-Backbone interact. energy: 1.931 local terms energy: -178.315573 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -35.569 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: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -503.954915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.954915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.954915 (E_RNA) where: Base-Base interactions energy: -340.913 where: short stacking energy: -129.685 Base-Backbone interact. energy: 0.056 local terms energy: -163.097973 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -23.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -206.902418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.902418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.902418 (E_RNA) where: Base-Base interactions energy: -78.607 where: short stacking energy: -51.231 Base-Backbone interact. energy: -1.684 local terms energy: -126.610864 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -0.418 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: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -209.639621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.639621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.639621 (E_RNA) where: Base-Base interactions energy: -99.338 where: short stacking energy: -55.384 Base-Backbone interact. energy: -0.989 local terms energy: -109.313280 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: 6.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -772.140384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.140384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.140384 (E_RNA) where: Base-Base interactions energy: -514.018 where: short stacking energy: -239.002 Base-Backbone interact. energy: -1.485 local terms energy: -256.637922 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -56.210 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -72.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -748.474161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.474161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.474161 (E_RNA) where: Base-Base interactions energy: -501.089 where: short stacking energy: -222.188 Base-Backbone interact. energy: -1.803 local terms energy: -245.581433 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -68.053 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: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -703.610644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.610644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.610644 (E_RNA) where: Base-Base interactions energy: -470.720 where: short stacking energy: -224.404 Base-Backbone interact. energy: -0.289 local terms energy: -232.601837 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -67.125 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: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -643.104406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.104406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.104406 (E_RNA) where: Base-Base interactions energy: -425.790 where: short stacking energy: -181.796 Base-Backbone interact. energy: -0.688 local terms energy: -216.625631 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -52.224 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: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -674.291950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.291950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.291950 (E_RNA) where: Base-Base interactions energy: -461.557 where: short stacking energy: -200.304 Base-Backbone interact. energy: -0.395 local terms energy: -212.339637 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -60.572 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: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -487.797280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.797280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.797280 (E_RNA) where: Base-Base interactions energy: -307.574 where: short stacking energy: -142.896 Base-Backbone interact. energy: 0.631 local terms energy: -180.854681 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -34.813 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: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -484.171944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.171944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.171944 (E_RNA) where: Base-Base interactions energy: -310.567 where: short stacking energy: -139.040 Base-Backbone interact. energy: -2.336 local terms energy: -171.268550 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -488.808123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.808123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.808123 (E_RNA) where: Base-Base interactions energy: -329.920 where: short stacking energy: -136.149 Base-Backbone interact. energy: -0.636 local terms energy: -158.252519 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -23.252 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: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -232.491013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.491013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.491013 (E_RNA) where: Base-Base interactions energy: -105.639 where: short stacking energy: -87.057 Base-Backbone interact. energy: 0.302 local terms energy: -127.153656 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -12.395 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: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -212.214005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.214005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.214005 (E_RNA) where: Base-Base interactions energy: -75.715 where: short stacking energy: -55.183 Base-Backbone interact. energy: -1.424 local terms energy: -135.075338 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -1.750 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: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -759.378422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.378422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.378422 (E_RNA) where: Base-Base interactions energy: -510.991 where: short stacking energy: -220.353 Base-Backbone interact. energy: -1.450 local terms energy: -246.937178 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -66.184 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: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -732.223711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.223711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.223711 (E_RNA) where: Base-Base interactions energy: -504.408 where: short stacking energy: -228.708 Base-Backbone interact. energy: -0.034 local terms energy: -227.781591 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -64.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -699.470127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.470127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.470127 (E_RNA) where: Base-Base interactions energy: -470.445 where: short stacking energy: -205.933 Base-Backbone interact. energy: -0.020 local terms energy: -229.005886 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -65.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -643.558554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.558554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.558554 (E_RNA) where: Base-Base interactions energy: -436.462 where: short stacking energy: -187.380 Base-Backbone interact. energy: -4.245 local terms energy: -202.852020 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -54.030 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -48.073 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: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -659.927577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.927577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.927577 (E_RNA) where: Base-Base interactions energy: -447.641 where: short stacking energy: -204.585 Base-Backbone interact. energy: -0.605 local terms energy: -211.681869 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -51.547 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -53.797 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: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -474.439369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.439369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.439369 (E_RNA) where: Base-Base interactions energy: -296.166 where: short stacking energy: -139.957 Base-Backbone interact. energy: 0.694 local terms energy: -178.967842 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -25.181 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: 412 Temperature: 1.200000 Total energy: -472.752055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.752055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.752055 (E_RNA) where: Base-Base interactions energy: -303.126 where: short stacking energy: -132.936 Base-Backbone interact. energy: -1.598 local terms energy: -168.027932 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -458.056288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.056288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.056288 (E_RNA) where: Base-Base interactions energy: -280.332 where: short stacking energy: -133.838 Base-Backbone interact. energy: 5.445 local terms energy: -183.169671 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -27.973 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: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -216.899020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.899020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.899020 (E_RNA) where: Base-Base interactions energy: -81.995 where: short stacking energy: -60.677 Base-Backbone interact. energy: -0.737 local terms energy: -134.167547 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -1.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -195.635243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.635243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.635243 (E_RNA) where: Base-Base interactions energy: -80.579 where: short stacking energy: -70.679 Base-Backbone interact. energy: 0.412 local terms energy: -115.468216 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: 12.987 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: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -778.692347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.692347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.692347 (E_RNA) where: Base-Base interactions energy: -521.015 where: short stacking energy: -224.617 Base-Backbone interact. energy: -1.799 local terms energy: -255.878382 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -73.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -715.814384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.814384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.814384 (E_RNA) where: Base-Base interactions energy: -492.941 where: short stacking energy: -204.151 Base-Backbone interact. energy: 0.079 local terms energy: -222.952019 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -61.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -723.097335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.097335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.097335 (E_RNA) where: Base-Base interactions energy: -501.556 where: short stacking energy: -234.501 Base-Backbone interact. energy: 0.338 local terms energy: -221.879733 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -70.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -675.557308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.557308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.557308 (E_RNA) where: Base-Base interactions energy: -454.406 where: short stacking energy: -197.115 Base-Backbone interact. energy: -0.332 local terms energy: -220.819546 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -58.212 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: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -616.552736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.552736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.552736 (E_RNA) where: Base-Base interactions energy: -412.570 where: short stacking energy: -189.564 Base-Backbone interact. energy: -0.677 local terms energy: -203.306076 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -477.553732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.553732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.553732 (E_RNA) where: Base-Base interactions energy: -289.178 where: short stacking energy: -142.333 Base-Backbone interact. energy: -1.478 local terms energy: -186.898371 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -26.643 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: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -441.871571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.871571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.871571 (E_RNA) where: Base-Base interactions energy: -275.425 where: short stacking energy: -139.203 Base-Backbone interact. energy: -0.723 local terms energy: -165.723216 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -18.952 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: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -459.946217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.946217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.946217 (E_RNA) where: Base-Base interactions energy: -285.228 where: short stacking energy: -123.507 Base-Backbone interact. energy: -1.222 local terms energy: -173.496421 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -25.690 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: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -222.005723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.005723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.005723 (E_RNA) where: Base-Base interactions energy: -82.348 where: short stacking energy: -75.141 Base-Backbone interact. energy: 0.332 local terms energy: -139.989656 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -6.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -211.904697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.904697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.904697 (E_RNA) where: Base-Base interactions energy: -84.310 where: short stacking energy: -79.481 Base-Backbone interact. energy: -0.546 local terms energy: -127.049225 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -6.057 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: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -768.896088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.896088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.896088 (E_RNA) where: Base-Base interactions energy: -528.569 where: short stacking energy: -228.479 Base-Backbone interact. energy: 0.732 local terms energy: -241.058969 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -66.081 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: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -723.211108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.211108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.211108 (E_RNA) where: Base-Base interactions energy: -485.754 where: short stacking energy: -203.726 Base-Backbone interact. energy: -0.819 local terms energy: -236.638786 where: bonds (distance) C4'-P energy: -50.859 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -63.475 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: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -731.410809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.410809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.410809 (E_RNA) where: Base-Base interactions energy: -494.181 where: short stacking energy: -230.279 Base-Backbone interact. energy: -0.048 local terms energy: -237.181392 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -68.045 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: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -664.106216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.106216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.106216 (E_RNA) where: Base-Base interactions energy: -458.034 where: short stacking energy: -216.872 Base-Backbone interact. energy: -0.619 local terms energy: -205.452935 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -59.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -625.368235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.368235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.368235 (E_RNA) where: Base-Base interactions energy: -431.660 where: short stacking energy: -166.851 Base-Backbone interact. energy: 1.891 local terms energy: -195.598930 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -37.979 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: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -488.513534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.513534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.513534 (E_RNA) where: Base-Base interactions energy: -313.857 where: short stacking energy: -133.057 Base-Backbone interact. energy: 1.644 local terms energy: -176.300374 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -33.019 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: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -449.125301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.125301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.125301 (E_RNA) where: Base-Base interactions energy: -267.564 where: short stacking energy: -129.359 Base-Backbone interact. energy: -0.472 local terms energy: -181.089047 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -31.553 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: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -462.478528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.478528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.478528 (E_RNA) where: Base-Base interactions energy: -294.166 where: short stacking energy: -130.536 Base-Backbone interact. energy: -0.466 local terms energy: -167.846737 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -35.347 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: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -233.125525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.125525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.125525 (E_RNA) where: Base-Base interactions energy: -87.649 where: short stacking energy: -64.185 Base-Backbone interact. energy: 1.570 local terms energy: -147.046458 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -204.483173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.483173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.483173 (E_RNA) where: Base-Base interactions energy: -60.746 where: short stacking energy: -58.918 Base-Backbone interact. energy: -0.899 local terms energy: -142.838148 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: 3.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -769.683180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.683180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.683180 (E_RNA) where: Base-Base interactions energy: -516.146 where: short stacking energy: -232.159 Base-Backbone interact. energy: 0.010 local terms energy: -253.546975 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -56.943 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -69.100 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: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -743.320833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.320833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.320833 (E_RNA) where: Base-Base interactions energy: -507.782 where: short stacking energy: -237.784 Base-Backbone interact. energy: -1.496 local terms energy: -234.043626 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -69.323 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: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -733.182457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.182457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.182457 (E_RNA) where: Base-Base interactions energy: -505.751 where: short stacking energy: -217.735 Base-Backbone interact. energy: -0.134 local terms energy: -227.297037 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -63.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -655.810830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.810830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.810830 (E_RNA) where: Base-Base interactions energy: -433.310 where: short stacking energy: -199.165 Base-Backbone interact. energy: -0.685 local terms energy: -221.815714 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -54.814 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: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -617.309979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.309979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.309979 (E_RNA) where: Base-Base interactions energy: -418.416 where: short stacking energy: -159.042 Base-Backbone interact. energy: -1.507 local terms energy: -197.387022 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -520.074562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.074562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.074562 (E_RNA) where: Base-Base interactions energy: -347.418 where: short stacking energy: -146.521 Base-Backbone interact. energy: -1.002 local terms energy: -171.654455 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -31.033 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: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -447.867036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.867036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.867036 (E_RNA) where: Base-Base interactions energy: -282.656 where: short stacking energy: -129.994 Base-Backbone interact. energy: -0.145 local terms energy: -165.066015 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -19.025 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: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -414.574847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.574847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.574847 (E_RNA) where: Base-Base interactions energy: -262.469 where: short stacking energy: -129.870 Base-Backbone interact. energy: -0.288 local terms energy: -151.817434 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -24.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -228.768899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.768899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.768899 (E_RNA) where: Base-Base interactions energy: -88.479 where: short stacking energy: -55.124 Base-Backbone interact. energy: 0.667 local terms energy: -140.956896 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -1.783 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: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -219.515367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.515367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.515367 (E_RNA) where: Base-Base interactions energy: -82.891 where: short stacking energy: -75.716 Base-Backbone interact. energy: -0.643 local terms energy: -135.981483 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -5.223 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: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -772.757723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.757723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.757723 (E_RNA) where: Base-Base interactions energy: -512.984 where: short stacking energy: -227.606 Base-Backbone interact. energy: -1.202 local terms energy: -258.571140 where: bonds (distance) C4'-P energy: -49.925 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -75.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -765.164269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.164269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.164269 (E_RNA) where: Base-Base interactions energy: -509.591 where: short stacking energy: -234.956 Base-Backbone interact. energy: -0.209 local terms energy: -255.364315 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -69.039 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: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -753.025186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.025186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.025186 (E_RNA) where: Base-Base interactions energy: -511.164 where: short stacking energy: -223.439 Base-Backbone interact. energy: 0.511 local terms energy: -242.372295 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -67.231 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: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -667.006371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.006371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.006371 (E_RNA) where: Base-Base interactions energy: -446.977 where: short stacking energy: -209.154 Base-Backbone interact. energy: -1.045 local terms energy: -218.984475 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -56.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -607.604085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.604085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.604085 (E_RNA) where: Base-Base interactions energy: -426.221 where: short stacking energy: -169.893 Base-Backbone interact. energy: -1.828 local terms energy: -179.554932 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -43.929 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: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -510.766754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.766754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.766754 (E_RNA) where: Base-Base interactions energy: -342.262 where: short stacking energy: -147.807 Base-Backbone interact. energy: -1.570 local terms energy: -166.934357 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -34.439 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: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -500.146491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.146491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.146491 (E_RNA) where: Base-Base interactions energy: -314.938 where: short stacking energy: -165.115 Base-Backbone interact. energy: -2.209 local terms energy: -182.999854 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -28.562 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: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -433.027197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.027197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.027197 (E_RNA) where: Base-Base interactions energy: -272.063 where: short stacking energy: -123.585 Base-Backbone interact. energy: -0.368 local terms energy: -160.596160 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -27.604 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: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -260.645576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.645576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.645576 (E_RNA) where: Base-Base interactions energy: -121.351 where: short stacking energy: -77.582 Base-Backbone interact. energy: 0.132 local terms energy: -139.425638 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -27.205 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: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -216.783706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.783706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.783706 (E_RNA) where: Base-Base interactions energy: -92.572 where: short stacking energy: -68.885 Base-Backbone interact. energy: -0.498 local terms energy: -123.713593 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -10.782 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: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -784.675622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.675622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.675622 (E_RNA) where: Base-Base interactions energy: -548.451 where: short stacking energy: -236.137 Base-Backbone interact. energy: -0.684 local terms energy: -235.540404 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -67.592 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: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -736.978807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.978807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.978807 (E_RNA) where: Base-Base interactions energy: -506.180 where: short stacking energy: -246.060 Base-Backbone interact. energy: -0.434 local terms energy: -230.364993 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -67.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -721.613816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.613816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.613816 (E_RNA) where: Base-Base interactions energy: -489.226 where: short stacking energy: -219.273 Base-Backbone interact. energy: -0.160 local terms energy: -232.226983 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -53.967 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -66.030 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: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -662.199304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.199304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.199304 (E_RNA) where: Base-Base interactions energy: -441.485 where: short stacking energy: -211.899 Base-Backbone interact. energy: -0.646 local terms energy: -220.068830 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -67.809 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: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -611.895197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.895197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.895197 (E_RNA) where: Base-Base interactions energy: -425.743 where: short stacking energy: -178.159 Base-Backbone interact. energy: 0.045 local terms energy: -186.198037 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -41.635 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: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -494.999718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.999718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.999718 (E_RNA) where: Base-Base interactions energy: -312.755 where: short stacking energy: -152.225 Base-Backbone interact. energy: -1.476 local terms energy: -180.768299 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -491.395932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.395932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.395932 (E_RNA) where: Base-Base interactions energy: -330.292 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.878 local terms energy: -160.225975 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -32.374 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: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -423.482238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.482238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.482238 (E_RNA) where: Base-Base interactions energy: -272.287 where: short stacking energy: -132.480 Base-Backbone interact. energy: -2.354 local terms energy: -148.840740 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -23.963 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: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -278.798286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.798286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.798286 (E_RNA) where: Base-Base interactions energy: -137.989 where: short stacking energy: -57.248 Base-Backbone interact. energy: -0.048 local terms energy: -140.761484 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: 3.388 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: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -201.480581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.480581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.480581 (E_RNA) where: Base-Base interactions energy: -66.093 where: short stacking energy: -55.446 Base-Backbone interact. energy: -0.725 local terms energy: -134.662516 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: 5.723 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: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -777.833487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.833487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.833487 (E_RNA) where: Base-Base interactions energy: -528.398 where: short stacking energy: -231.281 Base-Backbone interact. energy: -0.522 local terms energy: -248.913778 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -53.394 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -73.337 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: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -748.886232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.886232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.886232 (E_RNA) where: Base-Base interactions energy: -510.272 where: short stacking energy: -243.427 Base-Backbone interact. energy: -1.583 local terms energy: -237.031855 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -72.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -733.217367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.217367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.217367 (E_RNA) where: Base-Base interactions energy: -505.530 where: short stacking energy: -216.857 Base-Backbone interact. energy: -2.138 local terms energy: -225.549498 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -64.093 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: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -685.677021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.677021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.677021 (E_RNA) where: Base-Base interactions energy: -456.263 where: short stacking energy: -204.315 Base-Backbone interact. energy: -1.030 local terms energy: -228.383784 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -26.662 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: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -633.085697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.085697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.085697 (E_RNA) where: Base-Base interactions energy: -426.263 where: short stacking energy: -173.932 Base-Backbone interact. energy: 1.537 local terms energy: -208.359965 where: bonds (distance) C4'-P energy: -51.893 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -506.449411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.449411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.449411 (E_RNA) where: Base-Base interactions energy: -324.708 where: short stacking energy: -162.140 Base-Backbone interact. energy: 1.869 local terms energy: -183.611051 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -41.267 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: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -479.324614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.324614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.324614 (E_RNA) where: Base-Base interactions energy: -302.178 where: short stacking energy: -137.666 Base-Backbone interact. energy: 0.300 local terms energy: -177.446854 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -32.069 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: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -371.143406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.143406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.143406 (E_RNA) where: Base-Base interactions energy: -203.871 where: short stacking energy: -107.068 Base-Backbone interact. energy: 0.538 local terms energy: -167.810406 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -11.670 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: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -228.354988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.354988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.354988 (E_RNA) where: Base-Base interactions energy: -100.743 where: short stacking energy: -71.321 Base-Backbone interact. energy: 0.091 local terms energy: -127.703548 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: 3.546 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: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -196.152471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.152471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.152471 (E_RNA) where: Base-Base interactions energy: -65.038 where: short stacking energy: -58.724 Base-Backbone interact. energy: -1.364 local terms energy: -129.750609 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: 0.706 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: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -790.061978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.061978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.061978 (E_RNA) where: Base-Base interactions energy: -526.848 where: short stacking energy: -243.278 Base-Backbone interact. energy: -0.414 local terms energy: -262.800423 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -56.923 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -75.135 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: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -749.710444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.710444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.710444 (E_RNA) where: Base-Base interactions energy: -498.488 where: short stacking energy: -217.488 Base-Backbone interact. energy: -0.725 local terms energy: -250.497755 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -52.415 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -71.267 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: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -727.587895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.587895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.587895 (E_RNA) where: Base-Base interactions energy: -478.505 where: short stacking energy: -222.633 Base-Backbone interact. energy: -1.291 local terms energy: -247.791679 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -71.998 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: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -668.996083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.996083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.996083 (E_RNA) where: Base-Base interactions energy: -458.236 where: short stacking energy: -194.517 Base-Backbone interact. energy: -0.805 local terms energy: -209.955313 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -58.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -620.094906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.094906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.094906 (E_RNA) where: Base-Base interactions energy: -426.599 where: short stacking energy: -171.256 Base-Backbone interact. energy: -0.925 local terms energy: -192.571825 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -46.840 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: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -516.663786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.663786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.663786 (E_RNA) where: Base-Base interactions energy: -312.843 where: short stacking energy: -143.996 Base-Backbone interact. energy: -1.801 local terms energy: -202.019502 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -37.709 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: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -446.330938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.330938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.330938 (E_RNA) where: Base-Base interactions energy: -290.659 where: short stacking energy: -125.358 Base-Backbone interact. energy: -0.766 local terms energy: -154.905615 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -24.427 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: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -368.207724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.207724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.207724 (E_RNA) where: Base-Base interactions energy: -200.432 where: short stacking energy: -93.906 Base-Backbone interact. energy: -0.232 local terms energy: -167.543385 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -7.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -210.988933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.988933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.988933 (E_RNA) where: Base-Base interactions energy: -94.632 where: short stacking energy: -83.500 Base-Backbone interact. energy: -0.595 local terms energy: -115.762325 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -4.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -191.702442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.702442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.702442 (E_RNA) where: Base-Base interactions energy: -83.589 where: short stacking energy: -56.017 Base-Backbone interact. energy: 0.554 local terms energy: -108.667293 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: 3.666 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: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -763.232323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.232323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.232323 (E_RNA) where: Base-Base interactions energy: -519.118 where: short stacking energy: -248.709 Base-Backbone interact. energy: 2.964 local terms energy: -247.078208 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -71.843 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: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -751.383731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.383731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.383731 (E_RNA) where: Base-Base interactions energy: -497.002 where: short stacking energy: -232.674 Base-Backbone interact. energy: -0.851 local terms energy: -253.530872 where: bonds (distance) C4'-P energy: -49.972 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -71.697 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: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -714.221470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.221470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.221470 (E_RNA) where: Base-Base interactions energy: -488.039 where: short stacking energy: -230.075 Base-Backbone interact. energy: -2.079 local terms energy: -224.103778 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -65.715 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: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -688.422027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.422027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.422027 (E_RNA) where: Base-Base interactions energy: -455.806 where: short stacking energy: -224.281 Base-Backbone interact. energy: -0.819 local terms energy: -231.797188 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -49.983 flat angles P-C4'-P energy: -26.849 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: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -644.921748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.921748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.921748 (E_RNA) where: Base-Base interactions energy: -427.435 where: short stacking energy: -181.717 Base-Backbone interact. energy: -2.171 local terms energy: -215.315661 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -508.969743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.969743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.969743 (E_RNA) where: Base-Base interactions energy: -326.598 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.425 local terms energy: -181.947150 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -48.866 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: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -471.215419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.215419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.215419 (E_RNA) where: Base-Base interactions energy: -301.711 where: short stacking energy: -143.286 Base-Backbone interact. energy: -0.669 local terms energy: -168.835588 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -35.688 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: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -388.157043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.157043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.157043 (E_RNA) where: Base-Base interactions energy: -243.577 where: short stacking energy: -133.666 Base-Backbone interact. energy: -1.682 local terms energy: -142.898439 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -17.281 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: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -247.968900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.968900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.968900 (E_RNA) where: Base-Base interactions energy: -126.250 where: short stacking energy: -69.274 Base-Backbone interact. energy: 1.528 local terms energy: -123.246817 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: 2.706 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: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -194.747352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.747352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.747352 (E_RNA) where: Base-Base interactions energy: -69.314 where: short stacking energy: -65.225 Base-Backbone interact. energy: -1.027 local terms energy: -124.406266 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: 4.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -762.376857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.376857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.376857 (E_RNA) where: Base-Base interactions energy: -516.204 where: short stacking energy: -237.648 Base-Backbone interact. energy: 0.461 local terms energy: -246.633880 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -70.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -753.917619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.917619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.917619 (E_RNA) where: Base-Base interactions energy: -504.330 where: short stacking energy: -228.458 Base-Backbone interact. energy: -0.232 local terms energy: -249.355670 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -51.445 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -68.997 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: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -721.826404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.826404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.826404 (E_RNA) where: Base-Base interactions energy: -502.676 where: short stacking energy: -224.043 Base-Backbone interact. energy: -0.901 local terms energy: -218.250048 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -71.520 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: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -680.793258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.793258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.793258 (E_RNA) where: Base-Base interactions energy: -445.572 where: short stacking energy: -218.794 Base-Backbone interact. energy: -0.454 local terms energy: -234.767196 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -66.955 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: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -642.397130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.397130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.397130 (E_RNA) where: Base-Base interactions energy: -432.662 where: short stacking energy: -183.985 Base-Backbone interact. energy: -2.867 local terms energy: -206.868270 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -52.999 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: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -495.948065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.948065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.948065 (E_RNA) where: Base-Base interactions energy: -317.358 where: short stacking energy: -147.664 Base-Backbone interact. energy: -0.609 local terms energy: -177.981093 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -28.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -487.598596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.598596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.598596 (E_RNA) where: Base-Base interactions energy: -324.839 where: short stacking energy: -145.107 Base-Backbone interact. energy: 0.576 local terms energy: -163.335185 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -29.805 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: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -413.831484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.831484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.831484 (E_RNA) where: Base-Base interactions energy: -245.432 where: short stacking energy: -127.336 Base-Backbone interact. energy: 0.302 local terms energy: -168.702006 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -272.286001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.286001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.286001 (E_RNA) where: Base-Base interactions energy: -132.686 where: short stacking energy: -83.052 Base-Backbone interact. energy: -0.369 local terms energy: -139.230921 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -11.887 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: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -206.109456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.109456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.109456 (E_RNA) where: Base-Base interactions energy: -65.452 where: short stacking energy: -58.682 Base-Backbone interact. energy: 1.697 local terms energy: -142.354376 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -6.956 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: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -767.220832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.220832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.220832 (E_RNA) where: Base-Base interactions energy: -511.280 where: short stacking energy: -241.998 Base-Backbone interact. energy: -1.044 local terms energy: -254.896949 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -75.545 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: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -747.721722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.721722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.721722 (E_RNA) where: Base-Base interactions energy: -506.419 where: short stacking energy: -228.048 Base-Backbone interact. energy: 0.315 local terms energy: -241.617821 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -51.331 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -71.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -724.401293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.401293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.401293 (E_RNA) where: Base-Base interactions energy: -484.600 where: short stacking energy: -229.357 Base-Backbone interact. energy: -0.475 local terms energy: -239.326162 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -67.408 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: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -679.112404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.112404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.112404 (E_RNA) where: Base-Base interactions energy: -448.954 where: short stacking energy: -208.415 Base-Backbone interact. energy: -0.741 local terms energy: -229.417611 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -59.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -599.192162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.192162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.192162 (E_RNA) where: Base-Base interactions energy: -394.311 where: short stacking energy: -161.495 Base-Backbone interact. energy: -2.183 local terms energy: -202.698143 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -546.508493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.508493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.508493 (E_RNA) where: Base-Base interactions energy: -359.171 where: short stacking energy: -167.889 Base-Backbone interact. energy: -2.118 local terms energy: -185.219288 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -36.884 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: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -517.232832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.232832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.232832 (E_RNA) where: Base-Base interactions energy: -330.298 where: short stacking energy: -171.965 Base-Backbone interact. energy: -0.354 local terms energy: -186.580606 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -24.439 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: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -444.227924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.227924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.227924 (E_RNA) where: Base-Base interactions energy: -290.303 where: short stacking energy: -125.815 Base-Backbone interact. energy: -1.143 local terms energy: -152.781686 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -14.980 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: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -295.524959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.524959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.524959 (E_RNA) where: Base-Base interactions energy: -171.395 where: short stacking energy: -86.447 Base-Backbone interact. energy: -0.231 local terms energy: -123.899379 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -3.810 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: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -188.610445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.610445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.610445 (E_RNA) where: Base-Base interactions energy: -68.873 where: short stacking energy: -60.258 Base-Backbone interact. energy: -1.162 local terms energy: -118.575680 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: 4.800 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: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -765.958830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.958830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.958830 (E_RNA) where: Base-Base interactions energy: -516.170 where: short stacking energy: -240.341 Base-Backbone interact. energy: -1.554 local terms energy: -248.234546 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -75.068 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: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -748.411981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.411981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.411981 (E_RNA) where: Base-Base interactions energy: -509.527 where: short stacking energy: -210.633 Base-Backbone interact. energy: -0.371 local terms energy: -238.514084 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -66.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -693.397508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.397508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.397508 (E_RNA) where: Base-Base interactions energy: -473.081 where: short stacking energy: -192.185 Base-Backbone interact. energy: -0.314 local terms energy: -220.001700 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -54.142 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: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -687.457805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.457805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.457805 (E_RNA) where: Base-Base interactions energy: -454.546 where: short stacking energy: -214.837 Base-Backbone interact. energy: -1.163 local terms energy: -231.748504 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -49.771 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -63.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -629.060898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.060898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.060898 (E_RNA) where: Base-Base interactions energy: -419.311 where: short stacking energy: -174.539 Base-Backbone interact. energy: -2.884 local terms energy: -206.865812 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -54.067 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: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -592.310605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.310605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.310605 (E_RNA) where: Base-Base interactions energy: -391.651 where: short stacking energy: -170.684 Base-Backbone interact. energy: -2.811 local terms energy: -197.849410 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -40.483 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: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -486.177581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.177581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.177581 (E_RNA) where: Base-Base interactions energy: -288.870 where: short stacking energy: -148.269 Base-Backbone interact. energy: -0.185 local terms energy: -197.122193 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -38.500 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: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -426.576103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.576103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.576103 (E_RNA) where: Base-Base interactions energy: -268.723 where: short stacking energy: -125.862 Base-Backbone interact. energy: 0.386 local terms energy: -158.239463 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -16.318 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: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -223.873962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.873962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.873962 (E_RNA) where: Base-Base interactions energy: -103.584 where: short stacking energy: -77.150 Base-Backbone interact. energy: 2.063 local terms energy: -122.353522 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -1.540 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: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -202.480521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.480521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.480521 (E_RNA) where: Base-Base interactions energy: -59.008 where: short stacking energy: -56.888 Base-Backbone interact. energy: 1.417 local terms energy: -144.889063 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -8.760 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: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -768.763146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.763146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.763146 (E_RNA) where: Base-Base interactions energy: -515.861 where: short stacking energy: -232.618 Base-Backbone interact. energy: -1.055 local terms energy: -251.846612 where: bonds (distance) C4'-P energy: -48.631 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -53.807 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -71.135 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: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -758.488780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.488780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.488780 (E_RNA) where: Base-Base interactions energy: -508.722 where: short stacking energy: -226.573 Base-Backbone interact. energy: -0.167 local terms energy: -249.599980 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -54.951 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -69.330 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: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -710.266327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.266327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.266327 (E_RNA) where: Base-Base interactions energy: -483.112 where: short stacking energy: -222.124 Base-Backbone interact. energy: -3.539 local terms energy: -223.615327 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -29.170 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: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -663.713386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.713386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.713386 (E_RNA) where: Base-Base interactions energy: -445.686 where: short stacking energy: -196.159 Base-Backbone interact. energy: -0.805 local terms energy: -217.223096 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -58.289 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: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -645.172348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.172348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.172348 (E_RNA) where: Base-Base interactions energy: -435.776 where: short stacking energy: -191.001 Base-Backbone interact. energy: -2.815 local terms energy: -206.582127 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -581.117039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.117039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.117039 (E_RNA) where: Base-Base interactions energy: -392.496 where: short stacking energy: -176.650 Base-Backbone interact. energy: -2.534 local terms energy: -186.087412 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -45.325 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: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -525.516958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.516958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.516958 (E_RNA) where: Base-Base interactions energy: -352.444 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.358 local terms energy: -172.714334 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -427.686805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.686805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.686805 (E_RNA) where: Base-Base interactions energy: -253.962 where: short stacking energy: -131.814 Base-Backbone interact. energy: -1.025 local terms energy: -172.699279 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -22.745 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: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -226.976311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.976311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.976311 (E_RNA) where: Base-Base interactions energy: -81.900 where: short stacking energy: -70.033 Base-Backbone interact. energy: 2.569 local terms energy: -147.645139 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -10.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -235.642557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.642557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.642557 (E_RNA) where: Base-Base interactions energy: -103.436 where: short stacking energy: -61.435 Base-Backbone interact. energy: -1.750 local terms energy: -130.456779 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: 4.824 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: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -772.072096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.072096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.072096 (E_RNA) where: Base-Base interactions energy: -518.932 where: short stacking energy: -248.607 Base-Backbone interact. energy: -0.932 local terms energy: -252.208093 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -76.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -744.975508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.975508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.975508 (E_RNA) where: Base-Base interactions energy: -500.435 where: short stacking energy: -232.365 Base-Backbone interact. energy: 1.691 local terms energy: -246.230968 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -67.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -709.424516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.424516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.424516 (E_RNA) where: Base-Base interactions energy: -485.019 where: short stacking energy: -213.692 Base-Backbone interact. energy: -0.675 local terms energy: -223.730489 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -61.862 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: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -681.718012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.718012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.718012 (E_RNA) where: Base-Base interactions energy: -456.406 where: short stacking energy: -197.659 Base-Backbone interact. energy: -3.036 local terms energy: -222.276055 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -46.998 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -65.271 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: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -646.643999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.643999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.643999 (E_RNA) where: Base-Base interactions energy: -442.227 where: short stacking energy: -196.098 Base-Backbone interact. energy: -1.728 local terms energy: -202.689537 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -36.691 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: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -563.245470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.245470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.245470 (E_RNA) where: Base-Base interactions energy: -369.500 where: short stacking energy: -160.739 Base-Backbone interact. energy: -0.785 local terms energy: -192.961335 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -30.525 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: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -493.563057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.563057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.563057 (E_RNA) where: Base-Base interactions energy: -307.637 where: short stacking energy: -151.923 Base-Backbone interact. energy: 0.408 local terms energy: -186.334628 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -41.657 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: 425 Temperature: 1.250000 Total energy: -407.489695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.489695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.489695 (E_RNA) where: Base-Base interactions energy: -233.896 where: short stacking energy: -124.650 Base-Backbone interact. energy: 4.297 local terms energy: -177.890524 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -20.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -215.776009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.776009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.776009 (E_RNA) where: Base-Base interactions energy: -73.844 where: short stacking energy: -66.725 Base-Backbone interact. energy: -0.750 local terms energy: -141.182347 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -1.701 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: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -211.598984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.598984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.598984 (E_RNA) where: Base-Base interactions energy: -85.038 where: short stacking energy: -72.074 Base-Backbone interact. energy: 0.231 local terms energy: -126.791621 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: 1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -778.411822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.411822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.411822 (E_RNA) where: Base-Base interactions energy: -517.407 where: short stacking energy: -231.098 Base-Backbone interact. energy: -1.082 local terms energy: -259.923547 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -54.902 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -74.908 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: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -748.188451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.188451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.188451 (E_RNA) where: Base-Base interactions energy: -493.303 where: short stacking energy: -210.615 Base-Backbone interact. energy: -1.676 local terms energy: -253.210244 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -70.989 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: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -731.425829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.425829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.425829 (E_RNA) where: Base-Base interactions energy: -498.327 where: short stacking energy: -216.868 Base-Backbone interact. energy: -1.756 local terms energy: -231.343070 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -63.451 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: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -681.117386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.117386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.117386 (E_RNA) where: Base-Base interactions energy: -462.150 where: short stacking energy: -210.257 Base-Backbone interact. energy: -0.904 local terms energy: -218.063550 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -35.778 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -65.672 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: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -636.799099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.799099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.799099 (E_RNA) where: Base-Base interactions energy: -420.944 where: short stacking energy: -194.251 Base-Backbone interact. energy: -1.351 local terms energy: -214.503663 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -50.363 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: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -602.499336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.499336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.499336 (E_RNA) where: Base-Base interactions energy: -412.209 where: short stacking energy: -167.851 Base-Backbone interact. energy: -1.348 local terms energy: -188.942061 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -43.929 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: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -489.022902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.022902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.022902 (E_RNA) where: Base-Base interactions energy: -323.800 where: short stacking energy: -147.448 Base-Backbone interact. energy: -0.757 local terms energy: -164.465726 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -28.907 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: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -401.108305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.108305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.108305 (E_RNA) where: Base-Base interactions energy: -224.810 where: short stacking energy: -108.651 Base-Backbone interact. energy: -0.031 local terms energy: -176.266944 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -23.952 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: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -237.820544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.820544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.820544 (E_RNA) where: Base-Base interactions energy: -91.639 where: short stacking energy: -72.838 Base-Backbone interact. energy: -0.516 local terms energy: -145.666014 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -3.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -216.482420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.482420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.482420 (E_RNA) where: Base-Base interactions energy: -90.504 where: short stacking energy: -72.675 Base-Backbone interact. energy: 0.348 local terms energy: -126.325757 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: 1.645 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: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -758.444394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.444394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.444394 (E_RNA) where: Base-Base interactions energy: -516.100 where: short stacking energy: -235.109 Base-Backbone interact. energy: -0.524 local terms energy: -241.820928 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -73.681 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: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -734.289439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.289439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.289439 (E_RNA) where: Base-Base interactions energy: -502.725 where: short stacking energy: -217.820 Base-Backbone interact. energy: -0.605 local terms energy: -230.958882 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -64.811 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: 427 Temperature: 1.000000 Total energy: -741.216995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.216995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.216995 (E_RNA) where: Base-Base interactions energy: -506.137 where: short stacking energy: -233.913 Base-Backbone interact. energy: -0.935 local terms energy: -234.145189 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -74.808 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: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -646.537503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.537503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.537503 (E_RNA) where: Base-Base interactions energy: -428.014 where: short stacking energy: -203.290 Base-Backbone interact. energy: -0.153 local terms energy: -218.370557 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -38.891 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: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -648.035402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.035402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.035402 (E_RNA) where: Base-Base interactions energy: -423.830 where: short stacking energy: -181.329 Base-Backbone interact. energy: -2.104 local terms energy: -222.100988 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -51.382 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: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -603.822590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.822590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.822590 (E_RNA) where: Base-Base interactions energy: -405.683 where: short stacking energy: -187.202 Base-Backbone interact. energy: -1.425 local terms energy: -196.714882 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -47.366 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: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -474.765009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.765009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.765009 (E_RNA) where: Base-Base interactions energy: -288.442 where: short stacking energy: -128.490 Base-Backbone interact. energy: -1.178 local terms energy: -185.145337 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -402.343324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.343324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.343324 (E_RNA) where: Base-Base interactions energy: -216.170 where: short stacking energy: -106.895 Base-Backbone interact. energy: -0.388 local terms energy: -185.785560 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -29.168 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: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -223.503140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.503140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.503140 (E_RNA) where: Base-Base interactions energy: -81.153 where: short stacking energy: -64.650 Base-Backbone interact. energy: 0.054 local terms energy: -142.404073 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -27.752 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: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -198.221976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.221976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.221976 (E_RNA) where: Base-Base interactions energy: -76.930 where: short stacking energy: -61.125 Base-Backbone interact. energy: 2.352 local terms energy: -123.643814 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -22.828 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: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -779.551659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.551659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.551659 (E_RNA) where: Base-Base interactions energy: -545.626 where: short stacking energy: -241.648 Base-Backbone interact. energy: -0.396 local terms energy: -233.528931 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -65.847 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: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -735.643075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.643075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.643075 (E_RNA) where: Base-Base interactions energy: -497.931 where: short stacking energy: -235.586 Base-Backbone interact. energy: -0.650 local terms energy: -237.061843 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -68.999 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: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -733.664767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.664767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.664767 (E_RNA) where: Base-Base interactions energy: -503.145 where: short stacking energy: -229.935 Base-Backbone interact. energy: -0.408 local terms energy: -230.112099 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -65.871 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: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -684.651717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.651717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.651717 (E_RNA) where: Base-Base interactions energy: -463.628 where: short stacking energy: -209.790 Base-Backbone interact. energy: 2.479 local terms energy: -223.502622 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -59.191 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: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -683.392103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.392103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.392103 (E_RNA) where: Base-Base interactions energy: -461.487 where: short stacking energy: -212.200 Base-Backbone interact. energy: -1.593 local terms energy: -220.312625 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -67.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -555.746215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.746215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.746215 (E_RNA) where: Base-Base interactions energy: -367.630 where: short stacking energy: -158.978 Base-Backbone interact. energy: -1.348 local terms energy: -186.768076 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -457.559161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.559161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.559161 (E_RNA) where: Base-Base interactions energy: -293.407 where: short stacking energy: -142.048 Base-Backbone interact. energy: 2.492 local terms energy: -166.644739 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -27.642 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: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -374.566159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.566159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.566159 (E_RNA) where: Base-Base interactions energy: -201.938 where: short stacking energy: -102.328 Base-Backbone interact. energy: -1.082 local terms energy: -171.545725 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -21.582 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: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -235.158625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.158625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.158625 (E_RNA) where: Base-Base interactions energy: -83.811 where: short stacking energy: -70.722 Base-Backbone interact. energy: -0.335 local terms energy: -151.011895 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -4.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -191.637222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.637222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.637222 (E_RNA) where: Base-Base interactions energy: -57.056 where: short stacking energy: -52.208 Base-Backbone interact. energy: -0.513 local terms energy: -134.068937 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: 5.899 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: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -770.885831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.885831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.885831 (E_RNA) where: Base-Base interactions energy: -527.751 where: short stacking energy: -237.790 Base-Backbone interact. energy: -0.331 local terms energy: -242.803864 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -68.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -758.108596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.108596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.108596 (E_RNA) where: Base-Base interactions energy: -511.560 where: short stacking energy: -230.699 Base-Backbone interact. energy: -0.552 local terms energy: -245.996261 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -72.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -712.474615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.474615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.474615 (E_RNA) where: Base-Base interactions energy: -486.666 where: short stacking energy: -202.981 Base-Backbone interact. energy: -2.229 local terms energy: -223.579304 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -67.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -653.147919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.147919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.147919 (E_RNA) where: Base-Base interactions energy: -432.511 where: short stacking energy: -203.740 Base-Backbone interact. energy: -0.411 local terms energy: -220.225728 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -55.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -674.933788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.933788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.933788 (E_RNA) where: Base-Base interactions energy: -447.725 where: short stacking energy: -209.611 Base-Backbone interact. energy: 0.283 local terms energy: -227.492169 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -65.025 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: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -557.385679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.385679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.385679 (E_RNA) where: Base-Base interactions energy: -368.758 where: short stacking energy: -140.193 Base-Backbone interact. energy: -1.302 local terms energy: -187.326134 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -37.885 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: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -449.602547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.602547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.602547 (E_RNA) where: Base-Base interactions energy: -282.974 where: short stacking energy: -128.932 Base-Backbone interact. energy: -0.104 local terms energy: -166.524975 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -30.151 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: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -361.896185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.896185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.896185 (E_RNA) where: Base-Base interactions energy: -223.758 where: short stacking energy: -109.159 Base-Backbone interact. energy: -2.092 local terms energy: -136.046286 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -0.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -258.090172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.090172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.090172 (E_RNA) where: Base-Base interactions energy: -126.064 where: short stacking energy: -60.813 Base-Backbone interact. energy: 0.096 local terms energy: -132.121997 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -1.907 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: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -204.524661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.524661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.524661 (E_RNA) where: Base-Base interactions energy: -66.650 where: short stacking energy: -62.003 Base-Backbone interact. energy: 0.314 local terms energy: -138.188213 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: 0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -766.670428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.670428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.670428 (E_RNA) where: Base-Base interactions energy: -533.095 where: short stacking energy: -232.160 Base-Backbone interact. energy: -0.863 local terms energy: -232.713275 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -69.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -761.337436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.337436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.337436 (E_RNA) where: Base-Base interactions energy: -512.092 where: short stacking energy: -223.745 Base-Backbone interact. energy: -0.600 local terms energy: -248.645855 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -76.330 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: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -705.005251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.005251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.005251 (E_RNA) where: Base-Base interactions energy: -463.036 where: short stacking energy: -212.584 Base-Backbone interact. energy: -0.043 local terms energy: -241.926038 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -31.053 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: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -666.818631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.818631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.818631 (E_RNA) where: Base-Base interactions energy: -436.689 where: short stacking energy: -206.211 Base-Backbone interact. energy: -0.951 local terms energy: -229.178765 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -64.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -651.410396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.410396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.410396 (E_RNA) where: Base-Base interactions energy: -440.997 where: short stacking energy: -196.514 Base-Backbone interact. energy: -2.302 local terms energy: -208.111704 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -41.383 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -55.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -590.280393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.280393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.280393 (E_RNA) where: Base-Base interactions energy: -389.828 where: short stacking energy: -173.938 Base-Backbone interact. energy: -2.295 local terms energy: -198.157296 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -42.972 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: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -413.743059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.743059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.743059 (E_RNA) where: Base-Base interactions energy: -238.209 where: short stacking energy: -113.249 Base-Backbone interact. energy: -0.702 local terms energy: -174.831935 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -27.146 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: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -330.443666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.443666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.443666 (E_RNA) where: Base-Base interactions energy: -176.150 where: short stacking energy: -89.943 Base-Backbone interact. energy: 0.797 local terms energy: -155.090643 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -7.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -218.507537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.507537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.507537 (E_RNA) where: Base-Base interactions energy: -89.454 where: short stacking energy: -59.501 Base-Backbone interact. energy: 0.981 local terms energy: -130.034739 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: 4.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -200.163601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.163601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.163601 (E_RNA) where: Base-Base interactions energy: -68.304 where: short stacking energy: -61.676 Base-Backbone interact. energy: -0.313 local terms energy: -131.546911 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -4.508 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: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -763.971850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.971850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.971850 (E_RNA) where: Base-Base interactions energy: -507.812 where: short stacking energy: -236.475 Base-Backbone interact. energy: -0.377 local terms energy: -255.783255 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -73.096 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: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -778.744988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.744988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.744988 (E_RNA) where: Base-Base interactions energy: -527.260 where: short stacking energy: -231.649 Base-Backbone interact. energy: 0.401 local terms energy: -251.885245 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -71.356 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: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -720.143324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.143324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.143324 (E_RNA) where: Base-Base interactions energy: -487.457 where: short stacking energy: -224.318 Base-Backbone interact. energy: 0.035 local terms energy: -232.721486 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -51.523 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -62.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -655.025649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.025649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.025649 (E_RNA) where: Base-Base interactions energy: -425.547 where: short stacking energy: -209.099 Base-Backbone interact. energy: -0.719 local terms energy: -228.759203 where: bonds (distance) C4'-P energy: -49.209 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -60.832 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: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -660.899317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.899317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.899317 (E_RNA) where: Base-Base interactions energy: -439.069 where: short stacking energy: -192.099 Base-Backbone interact. energy: -0.557 local terms energy: -221.274000 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -30.071 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: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -585.668657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.668657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.668657 (E_RNA) where: Base-Base interactions energy: -403.585 where: short stacking energy: -174.388 Base-Backbone interact. energy: 1.896 local terms energy: -183.980438 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -424.391620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.391620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.391620 (E_RNA) where: Base-Base interactions energy: -256.850 where: short stacking energy: -123.993 Base-Backbone interact. energy: 1.076 local terms energy: -168.617587 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -20.733 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: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -272.505590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.505590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.505590 (E_RNA) where: Base-Base interactions energy: -126.995 where: short stacking energy: -86.629 Base-Backbone interact. energy: -0.925 local terms energy: -144.585312 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -5.923 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: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -204.143945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.143945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.143945 (E_RNA) where: Base-Base interactions energy: -82.871 where: short stacking energy: -57.496 Base-Backbone interact. energy: 1.165 local terms energy: -122.437727 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: 1.702 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: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -193.877957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.877957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.877957 (E_RNA) where: Base-Base interactions energy: -80.658 where: short stacking energy: -75.274 Base-Backbone interact. energy: -0.742 local terms energy: -112.476998 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: 7.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -781.111863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.111863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.111863 (E_RNA) where: Base-Base interactions energy: -529.925 where: short stacking energy: -227.725 Base-Backbone interact. energy: -0.527 local terms energy: -250.659900 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -74.102 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: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -747.124882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.124882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.124882 (E_RNA) where: Base-Base interactions energy: -513.828 where: short stacking energy: -227.526 Base-Backbone interact. energy: 1.150 local terms energy: -234.446538 where: bonds (distance) C4'-P energy: -51.590 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -21.013 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: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -725.125635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.125635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.125635 (E_RNA) where: Base-Base interactions energy: -504.382 where: short stacking energy: -233.168 Base-Backbone interact. energy: -0.309 local terms energy: -220.435222 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -68.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -651.250172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.250172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.250172 (E_RNA) where: Base-Base interactions energy: -421.257 where: short stacking energy: -205.905 Base-Backbone interact. energy: -0.760 local terms energy: -229.233020 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -53.013 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -32.910 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: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -593.175021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.175021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.175021 (E_RNA) where: Base-Base interactions energy: -408.545 where: short stacking energy: -162.618 Base-Backbone interact. energy: 0.020 local terms energy: -184.650385 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -652.681703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.681703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.681703 (E_RNA) where: Base-Base interactions energy: -431.691 where: short stacking energy: -192.176 Base-Backbone interact. energy: -1.347 local terms energy: -219.643448 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -60.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -418.480186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.480186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.480186 (E_RNA) where: Base-Base interactions energy: -247.909 where: short stacking energy: -140.727 Base-Backbone interact. energy: 0.011 local terms energy: -170.581932 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -33.111 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: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -247.741380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.741380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.741380 (E_RNA) where: Base-Base interactions energy: -100.602 where: short stacking energy: -86.473 Base-Backbone interact. energy: 0.369 local terms energy: -147.508502 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -7.040 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: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -241.445970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.445970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.445970 (E_RNA) where: Base-Base interactions energy: -114.678 where: short stacking energy: -82.789 Base-Backbone interact. energy: -0.953 local terms energy: -125.815146 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -0.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -203.442738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.442738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.442738 (E_RNA) where: Base-Base interactions energy: -83.739 where: short stacking energy: -64.485 Base-Backbone interact. energy: -0.359 local terms energy: -119.344639 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -2.855 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: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -776.262242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.262242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.262242 (E_RNA) where: Base-Base interactions energy: -531.851 where: short stacking energy: -250.887 Base-Backbone interact. energy: -0.038 local terms energy: -244.373762 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -49.705 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -70.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -736.297011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.297011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.297011 (E_RNA) where: Base-Base interactions energy: -520.094 where: short stacking energy: -217.084 Base-Backbone interact. energy: -0.742 local terms energy: -215.460496 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -59.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -729.593430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.593430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.593430 (E_RNA) where: Base-Base interactions energy: -505.912 where: short stacking energy: -224.995 Base-Backbone interact. energy: -1.415 local terms energy: -222.266198 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -67.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -582.122313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.122313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.122313 (E_RNA) where: Base-Base interactions energy: -370.516 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.617 local terms energy: -210.989365 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -34.411 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: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -640.293498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.293498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.293498 (E_RNA) where: Base-Base interactions energy: -419.592 where: short stacking energy: -187.828 Base-Backbone interact. energy: -1.346 local terms energy: -219.355318 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -52.855 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -54.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -654.917158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.917158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.917158 (E_RNA) where: Base-Base interactions energy: -446.817 where: short stacking energy: -199.448 Base-Backbone interact. energy: -1.289 local terms energy: -206.811109 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -56.741 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: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -407.935765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.935765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.935765 (E_RNA) where: Base-Base interactions energy: -227.375 where: short stacking energy: -126.013 Base-Backbone interact. energy: -1.560 local terms energy: -179.000479 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -310.500882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.500882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.500882 (E_RNA) where: Base-Base interactions energy: -173.578 where: short stacking energy: -99.002 Base-Backbone interact. energy: -0.408 local terms energy: -136.515026 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -13.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -220.155124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.155124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.155124 (E_RNA) where: Base-Base interactions energy: -75.078 where: short stacking energy: -54.858 Base-Backbone interact. energy: -0.928 local terms energy: -144.149084 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: 5.831 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: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -203.490858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.490858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.490858 (E_RNA) where: Base-Base interactions energy: -87.294 where: short stacking energy: -57.652 Base-Backbone interact. energy: -1.202 local terms energy: -114.994501 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: 12.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -762.709224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.709224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.709224 (E_RNA) where: Base-Base interactions energy: -503.975 where: short stacking energy: -235.673 Base-Backbone interact. energy: -2.028 local terms energy: -256.706787 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -67.974 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: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -757.305579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.305579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.305579 (E_RNA) where: Base-Base interactions energy: -515.184 where: short stacking energy: -231.350 Base-Backbone interact. energy: -1.765 local terms energy: -240.356283 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -66.896 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: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -736.180028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.180028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.180028 (E_RNA) where: Base-Base interactions energy: -511.386 where: short stacking energy: -213.109 Base-Backbone interact. energy: -1.069 local terms energy: -223.725510 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -62.435 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: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -585.118764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.118764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.118764 (E_RNA) where: Base-Base interactions energy: -393.976 where: short stacking energy: -160.265 Base-Backbone interact. energy: -0.577 local terms energy: -190.565732 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -34.819 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: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -635.850503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.850503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.850503 (E_RNA) where: Base-Base interactions energy: -426.344 where: short stacking energy: -184.885 Base-Backbone interact. energy: 5.435 local terms energy: -214.941261 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -55.529 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: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -605.130393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.130393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.130393 (E_RNA) where: Base-Base interactions energy: -389.945 where: short stacking energy: -173.369 Base-Backbone interact. energy: -1.864 local terms energy: -213.320507 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -54.990 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: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -442.695715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.695715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.695715 (E_RNA) where: Base-Base interactions energy: -285.546 where: short stacking energy: -143.396 Base-Backbone interact. energy: -1.020 local terms energy: -156.130030 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -40.554 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: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -342.306034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.306034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.306034 (E_RNA) where: Base-Base interactions energy: -190.548 where: short stacking energy: -108.256 Base-Backbone interact. energy: 0.231 local terms energy: -151.988630 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -18.447 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: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -226.889302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.889302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.889302 (E_RNA) where: Base-Base interactions energy: -91.347 where: short stacking energy: -61.527 Base-Backbone interact. energy: -0.296 local terms energy: -135.246838 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: 3.011 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: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -212.243484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.243484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.243484 (E_RNA) where: Base-Base interactions energy: -84.697 where: short stacking energy: -84.697 Base-Backbone interact. energy: 0.034 local terms energy: -127.580447 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -4.809 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: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -761.586912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.586912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.586912 (E_RNA) where: Base-Base interactions energy: -512.658 where: short stacking energy: -240.503 Base-Backbone interact. energy: -0.061 local terms energy: -248.867996 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -50.882 flat angles P-C4'-P energy: -37.937 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: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -740.898170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.898170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.898170 (E_RNA) where: Base-Base interactions energy: -495.822 where: short stacking energy: -228.764 Base-Backbone interact. energy: -2.065 local terms energy: -243.011204 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -71.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -710.856453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.856453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.856453 (E_RNA) where: Base-Base interactions energy: -481.135 where: short stacking energy: -222.744 Base-Backbone interact. energy: -1.143 local terms energy: -228.578344 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -67.100 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: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -646.153925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.153925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.153925 (E_RNA) where: Base-Base interactions energy: -437.577 where: short stacking energy: -190.449 Base-Backbone interact. energy: 0.532 local terms energy: -209.109851 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -583.714386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.714386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.714386 (E_RNA) where: Base-Base interactions energy: -384.247 where: short stacking energy: -173.314 Base-Backbone interact. energy: -2.061 local terms energy: -197.406608 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -40.658 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: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -625.728492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.728492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.728492 (E_RNA) where: Base-Base interactions energy: -409.099 where: short stacking energy: -184.221 Base-Backbone interact. energy: -0.736 local terms energy: -215.893890 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -55.050 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: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -421.093456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.093456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.093456 (E_RNA) where: Base-Base interactions energy: -246.241 where: short stacking energy: -127.589 Base-Backbone interact. energy: -0.051 local terms energy: -174.801450 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -25.469 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: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -274.171894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.171894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.171894 (E_RNA) where: Base-Base interactions energy: -138.635 where: short stacking energy: -68.189 Base-Backbone interact. energy: -0.603 local terms energy: -134.934015 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: 4.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -218.585756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.585756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.585756 (E_RNA) where: Base-Base interactions energy: -79.803 where: short stacking energy: -69.653 Base-Backbone interact. energy: -0.630 local terms energy: -138.152359 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -2.339 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: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -207.686624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.686624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.686624 (E_RNA) where: Base-Base interactions energy: -70.000 where: short stacking energy: -65.626 Base-Backbone interact. energy: -0.007 local terms energy: -137.679359 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -7.557 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: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -772.740587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.740587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.740587 (E_RNA) where: Base-Base interactions energy: -521.616 where: short stacking energy: -237.261 Base-Backbone interact. energy: -0.238 local terms energy: -250.886685 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -76.634 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: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -727.420769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.420769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.420769 (E_RNA) where: Base-Base interactions energy: -496.198 where: short stacking energy: -226.674 Base-Backbone interact. energy: -0.672 local terms energy: -230.550951 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -61.833 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: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -726.476618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.476618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.476618 (E_RNA) where: Base-Base interactions energy: -493.405 where: short stacking energy: -222.940 Base-Backbone interact. energy: -1.224 local terms energy: -231.847359 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -51.964 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -67.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -644.573151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.573151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.573151 (E_RNA) where: Base-Base interactions energy: -441.713 where: short stacking energy: -187.151 Base-Backbone interact. energy: -1.955 local terms energy: -200.905011 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -49.453 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: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -580.502843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.502843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.502843 (E_RNA) where: Base-Base interactions energy: -369.817 where: short stacking energy: -162.055 Base-Backbone interact. energy: -1.236 local terms energy: -209.449815 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -48.825 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: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -558.443653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.443653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.443653 (E_RNA) where: Base-Base interactions energy: -368.023 where: short stacking energy: -170.941 Base-Backbone interact. energy: -1.259 local terms energy: -189.161793 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -42.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -394.701431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.701431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.701431 (E_RNA) where: Base-Base interactions energy: -228.401 where: short stacking energy: -117.847 Base-Backbone interact. energy: 0.624 local terms energy: -166.923540 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -11.989 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: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -287.935268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.935268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.935268 (E_RNA) where: Base-Base interactions energy: -154.938 where: short stacking energy: -100.387 Base-Backbone interact. energy: -1.064 local terms energy: -131.933553 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -9.108 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: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -233.335467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.335467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.335467 (E_RNA) where: Base-Base interactions energy: -86.991 where: short stacking energy: -72.517 Base-Backbone interact. energy: -0.877 local terms energy: -145.467412 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -8.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -203.031771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.031771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.031771 (E_RNA) where: Base-Base interactions energy: -74.321 where: short stacking energy: -62.699 Base-Backbone interact. energy: -0.308 local terms energy: -128.401963 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -37.294 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -2.869 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: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -780.897780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.897780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.897780 (E_RNA) where: Base-Base interactions energy: -515.007 where: short stacking energy: -232.233 Base-Backbone interact. energy: -2.928 local terms energy: -262.962681 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -57.594 flat angles P-C4'-P energy: -42.984 tors. eta vs tors. theta energy: -72.629 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: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -755.033885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.033885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.033885 (E_RNA) where: Base-Base interactions energy: -515.511 where: short stacking energy: -234.037 Base-Backbone interact. energy: -1.930 local terms energy: -237.592789 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -66.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -735.594297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.594297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.594297 (E_RNA) where: Base-Base interactions energy: -502.099 where: short stacking energy: -221.347 Base-Backbone interact. energy: -1.132 local terms energy: -232.362609 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -31.761 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: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -618.458812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.458812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.458812 (E_RNA) where: Base-Base interactions energy: -416.097 where: short stacking energy: -209.511 Base-Backbone interact. energy: -0.528 local terms energy: -201.834205 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -56.146 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: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -656.689659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.689659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.689659 (E_RNA) where: Base-Base interactions energy: -434.014 where: short stacking energy: -196.250 Base-Backbone interact. energy: -1.251 local terms energy: -221.424432 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -58.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -548.601040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.601040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.601040 (E_RNA) where: Base-Base interactions energy: -371.640 where: short stacking energy: -163.635 Base-Backbone interact. energy: -1.771 local terms energy: -175.189723 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -33.577 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: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -386.018027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.018027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.018027 (E_RNA) where: Base-Base interactions energy: -227.143 where: short stacking energy: -127.032 Base-Backbone interact. energy: 0.450 local terms energy: -159.324796 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -14.504 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: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -229.769578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.769578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.769578 (E_RNA) where: Base-Base interactions energy: -88.933 where: short stacking energy: -84.864 Base-Backbone interact. energy: -0.707 local terms energy: -140.129964 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -3.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -277.571794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.571794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.571794 (E_RNA) where: Base-Base interactions energy: -133.122 where: short stacking energy: -74.950 Base-Backbone interact. energy: -1.228 local terms energy: -143.222050 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -11.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -207.842017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.842017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.842017 (E_RNA) where: Base-Base interactions energy: -73.154 where: short stacking energy: -57.645 Base-Backbone interact. energy: -1.318 local terms energy: -133.370780 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: 3.058 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: 438 Temperature: 0.900000 Total energy: -767.991572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.991572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.991572 (E_RNA) where: Base-Base interactions energy: -524.085 where: short stacking energy: -251.417 Base-Backbone interact. energy: -0.403 local terms energy: -243.503685 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -50.180 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -71.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -753.750966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.750966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.750966 (E_RNA) where: Base-Base interactions energy: -499.251 where: short stacking energy: -217.206 Base-Backbone interact. energy: -0.156 local terms energy: -254.343663 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -72.608 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: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -742.624588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.624588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.624588 (E_RNA) where: Base-Base interactions energy: -496.407 where: short stacking energy: -219.379 Base-Backbone interact. energy: -1.124 local terms energy: -245.093681 where: bonds (distance) C4'-P energy: -53.432 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -65.824 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: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -622.645173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.645173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.645173 (E_RNA) where: Base-Base interactions energy: -406.326 where: short stacking energy: -187.640 Base-Backbone interact. energy: -0.092 local terms energy: -216.227376 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -51.920 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: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -654.320243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.320243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.320243 (E_RNA) where: Base-Base interactions energy: -446.214 where: short stacking energy: -200.308 Base-Backbone interact. energy: -0.569 local terms energy: -207.536764 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -55.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -550.891803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.891803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.891803 (E_RNA) where: Base-Base interactions energy: -366.268 where: short stacking energy: -143.815 Base-Backbone interact. energy: -0.554 local terms energy: -184.069188 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -35.707 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: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -409.304225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.304225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.304225 (E_RNA) where: Base-Base interactions energy: -247.139 where: short stacking energy: -124.886 Base-Backbone interact. energy: 1.123 local terms energy: -163.288087 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -27.964 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: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -241.781630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.781630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.781630 (E_RNA) where: Base-Base interactions energy: -94.854 where: short stacking energy: -63.179 Base-Backbone interact. energy: 1.133 local terms energy: -148.060246 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: 1.218 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: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -261.804987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.804987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.804987 (E_RNA) where: Base-Base interactions energy: -132.743 where: short stacking energy: -71.633 Base-Backbone interact. energy: -0.666 local terms energy: -128.396008 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: 4.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -191.118279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.118279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.118279 (E_RNA) where: Base-Base interactions energy: -61.206 where: short stacking energy: -54.753 Base-Backbone interact. energy: -0.699 local terms energy: -129.213422 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -2.126 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: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -784.567224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.567224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.567224 (E_RNA) where: Base-Base interactions energy: -538.843 where: short stacking energy: -237.309 Base-Backbone interact. energy: -2.895 local terms energy: -242.829036 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -64.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -760.340375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.340375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.340375 (E_RNA) where: Base-Base interactions energy: -515.114 where: short stacking energy: -241.732 Base-Backbone interact. energy: -0.081 local terms energy: -245.144685 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -38.863 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: 439 Temperature: 1.000000 Total energy: -729.464377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.464377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.464377 (E_RNA) where: Base-Base interactions energy: -496.675 where: short stacking energy: -214.431 Base-Backbone interact. energy: -1.341 local terms energy: -231.448751 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -63.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -631.306171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.306171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.306171 (E_RNA) where: Base-Base interactions energy: -407.979 where: short stacking energy: -187.004 Base-Backbone interact. energy: -1.305 local terms energy: -222.022072 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -659.687114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.687114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.687114 (E_RNA) where: Base-Base interactions energy: -451.106 where: short stacking energy: -228.056 Base-Backbone interact. energy: -0.271 local terms energy: -208.310210 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -31.957 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: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -529.915193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.915193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.915193 (E_RNA) where: Base-Base interactions energy: -358.718 where: short stacking energy: -141.316 Base-Backbone interact. energy: -3.005 local terms energy: -168.191882 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -440.368608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.368608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.368608 (E_RNA) where: Base-Base interactions energy: -256.092 where: short stacking energy: -109.619 Base-Backbone interact. energy: -0.256 local terms energy: -184.020600 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -22.246 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: 439 Temperature: 1.250000 Total energy: -274.268767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.268767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.268767 (E_RNA) where: Base-Base interactions energy: -142.319 where: short stacking energy: -85.859 Base-Backbone interact. energy: -0.688 local terms energy: -131.261692 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: 2.195 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: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -217.976099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.976099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.976099 (E_RNA) where: Base-Base interactions energy: -97.292 where: short stacking energy: -67.693 Base-Backbone interact. energy: -0.773 local terms energy: -119.911222 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: 8.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -196.082648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.082648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.082648 (E_RNA) where: Base-Base interactions energy: -79.441 where: short stacking energy: -77.401 Base-Backbone interact. energy: 0.722 local terms energy: -117.363467 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: 8.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -774.277808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.277808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.277808 (E_RNA) where: Base-Base interactions energy: -526.221 where: short stacking energy: -233.612 Base-Backbone interact. energy: -0.088 local terms energy: -247.968613 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -67.956 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: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -748.360348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.360348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.360348 (E_RNA) where: Base-Base interactions energy: -510.377 where: short stacking energy: -222.155 Base-Backbone interact. energy: -0.673 local terms energy: -237.309897 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -62.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -742.853009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.853009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.853009 (E_RNA) where: Base-Base interactions energy: -502.765 where: short stacking energy: -237.879 Base-Backbone interact. energy: 1.007 local terms energy: -241.095679 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -73.542 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: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -589.809791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.809791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.809791 (E_RNA) where: Base-Base interactions energy: -386.860 where: short stacking energy: -174.560 Base-Backbone interact. energy: -0.340 local terms energy: -202.610479 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -21.661 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: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -653.392313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.392313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.392313 (E_RNA) where: Base-Base interactions energy: -425.050 where: short stacking energy: -187.253 Base-Backbone interact. energy: 0.089 local terms energy: -228.431795 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -58.008 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: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -584.090353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.090353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.090353 (E_RNA) where: Base-Base interactions energy: -390.854 where: short stacking energy: -177.415 Base-Backbone interact. energy: -0.294 local terms energy: -192.941934 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -44.490 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: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -441.084354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.084354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.084354 (E_RNA) where: Base-Base interactions energy: -269.331 where: short stacking energy: -133.156 Base-Backbone interact. energy: -0.497 local terms energy: -171.257067 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -24.703 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: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -293.375347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.375347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.375347 (E_RNA) where: Base-Base interactions energy: -153.089 where: short stacking energy: -86.502 Base-Backbone interact. energy: -0.820 local terms energy: -139.466084 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -9.756 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: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -217.457748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.457748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.457748 (E_RNA) where: Base-Base interactions energy: -91.720 where: short stacking energy: -57.474 Base-Backbone interact. energy: -1.439 local terms energy: -124.299126 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: 5.898 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: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -235.760828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.760828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.760828 (E_RNA) where: Base-Base interactions energy: -90.706 where: short stacking energy: -65.845 Base-Backbone interact. energy: 0.385 local terms energy: -145.439239 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -3.824 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: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -778.938946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.938946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.938946 (E_RNA) where: Base-Base interactions energy: -527.436 where: short stacking energy: -242.279 Base-Backbone interact. energy: -2.219 local terms energy: -249.283688 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -69.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -762.072394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.072394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.072394 (E_RNA) where: Base-Base interactions energy: -524.459 where: short stacking energy: -239.963 Base-Backbone interact. energy: -2.438 local terms energy: -235.175467 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -72.481 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: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -740.414653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.414653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.414653 (E_RNA) where: Base-Base interactions energy: -496.726 where: short stacking energy: -213.663 Base-Backbone interact. energy: -1.909 local terms energy: -241.779355 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -66.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -658.132686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.132686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.132686 (E_RNA) where: Base-Base interactions energy: -434.726 where: short stacking energy: -179.204 Base-Backbone interact. energy: -3.920 local terms energy: -219.486392 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -55.913 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -58.190 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: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -560.918966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.918966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.918966 (E_RNA) where: Base-Base interactions energy: -348.326 where: short stacking energy: -160.603 Base-Backbone interact. energy: -0.809 local terms energy: -211.783995 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -40.493 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: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -570.645065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.645065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.645065 (E_RNA) where: Base-Base interactions energy: -368.583 where: short stacking energy: -155.029 Base-Backbone interact. energy: -0.763 local terms energy: -201.298800 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -43.689 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: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -394.021903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.021903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.021903 (E_RNA) where: Base-Base interactions energy: -241.906 where: short stacking energy: -103.253 Base-Backbone interact. energy: -2.397 local terms energy: -149.718714 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -15.608 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: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -278.878138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.878138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.878138 (E_RNA) where: Base-Base interactions energy: -127.638 where: short stacking energy: -71.601 Base-Backbone interact. energy: 2.145 local terms energy: -153.385158 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -8.234 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: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -225.544357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.544357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.544357 (E_RNA) where: Base-Base interactions energy: -89.782 where: short stacking energy: -78.329 Base-Backbone interact. energy: 1.612 local terms energy: -137.374606 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -5.397 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: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -242.490846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.490846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.490846 (E_RNA) where: Base-Base interactions energy: -120.696 where: short stacking energy: -72.474 Base-Backbone interact. energy: -1.039 local terms energy: -120.756148 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: 3.069 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: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -771.763864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.763864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.763864 (E_RNA) where: Base-Base interactions energy: -531.664 where: short stacking energy: -239.818 Base-Backbone interact. energy: -1.694 local terms energy: -238.406078 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -54.561 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -67.919 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: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -759.588771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.588771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.588771 (E_RNA) where: Base-Base interactions energy: -511.914 where: short stacking energy: -243.856 Base-Backbone interact. energy: -3.405 local terms energy: -244.270484 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -69.609 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: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -727.452081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.452081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.452081 (E_RNA) where: Base-Base interactions energy: -487.534 where: short stacking energy: -226.174 Base-Backbone interact. energy: -0.214 local terms energy: -239.704110 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -66.761 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: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -660.508450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.508450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.508450 (E_RNA) where: Base-Base interactions energy: -430.092 where: short stacking energy: -192.388 Base-Backbone interact. energy: 0.073 local terms energy: -230.490042 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -59.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -565.193570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.193570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.193570 (E_RNA) where: Base-Base interactions energy: -362.935 where: short stacking energy: -162.657 Base-Backbone interact. energy: -0.852 local terms energy: -201.406903 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -583.918371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.918371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.918371 (E_RNA) where: Base-Base interactions energy: -394.647 where: short stacking energy: -165.787 Base-Backbone interact. energy: -1.869 local terms energy: -187.401773 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -40.086 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: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -483.145303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.145303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.145303 (E_RNA) where: Base-Base interactions energy: -312.779 where: short stacking energy: -145.379 Base-Backbone interact. energy: -1.315 local terms energy: -169.051894 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -261.284806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.284806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.284806 (E_RNA) where: Base-Base interactions energy: -118.300 where: short stacking energy: -72.148 Base-Backbone interact. energy: -1.252 local terms energy: -141.732980 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -5.076 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: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -224.481602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.481602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.481602 (E_RNA) where: Base-Base interactions energy: -108.860 where: short stacking energy: -63.902 Base-Backbone interact. energy: 4.797 local terms energy: -120.418786 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -20.454 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: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -237.220241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.220241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.220241 (E_RNA) where: Base-Base interactions energy: -110.644 where: short stacking energy: -61.912 Base-Backbone interact. energy: 2.101 local terms energy: -128.677653 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -1.445 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: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -772.475758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.475758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.475758 (E_RNA) where: Base-Base interactions energy: -521.912 where: short stacking energy: -240.822 Base-Backbone interact. energy: -0.711 local terms energy: -249.852798 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -75.648 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: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -765.655355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.655355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.655355 (E_RNA) where: Base-Base interactions energy: -519.531 where: short stacking energy: -239.056 Base-Backbone interact. energy: -0.642 local terms energy: -245.482464 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -67.762 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: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -728.096536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.096536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.096536 (E_RNA) where: Base-Base interactions energy: -509.491 where: short stacking energy: -210.034 Base-Backbone interact. energy: -0.207 local terms energy: -218.398700 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -63.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -662.616783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.616783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.616783 (E_RNA) where: Base-Base interactions energy: -446.289 where: short stacking energy: -194.119 Base-Backbone interact. energy: -2.012 local terms energy: -214.316480 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -58.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -567.942711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.942711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.942711 (E_RNA) where: Base-Base interactions energy: -381.802 where: short stacking energy: -177.085 Base-Backbone interact. energy: -1.216 local terms energy: -184.924785 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -571.112396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.112396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.112396 (E_RNA) where: Base-Base interactions energy: -391.732 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.567 local terms energy: -178.813280 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -475.819313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.819313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.819313 (E_RNA) where: Base-Base interactions energy: -316.038 where: short stacking energy: -119.339 Base-Backbone interact. energy: 0.866 local terms energy: -160.647106 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -18.381 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: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -213.506536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.506536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.506536 (E_RNA) where: Base-Base interactions energy: -72.350 where: short stacking energy: -63.400 Base-Backbone interact. energy: 0.541 local terms energy: -141.697423 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -0.418 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: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -217.416849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.416849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.416849 (E_RNA) where: Base-Base interactions energy: -77.648 where: short stacking energy: -44.226 Base-Backbone interact. energy: -1.224 local terms energy: -138.545223 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: 2.074 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: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -207.511028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.511028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.511028 (E_RNA) where: Base-Base interactions energy: -77.254 where: short stacking energy: -62.916 Base-Backbone interact. energy: -0.809 local terms energy: -129.447444 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -16.683 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: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -766.860538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.860538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.860538 (E_RNA) where: Base-Base interactions energy: -523.352 where: short stacking energy: -224.745 Base-Backbone interact. energy: -1.040 local terms energy: -242.467800 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -61.859 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: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -775.052393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.052393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.052393 (E_RNA) where: Base-Base interactions energy: -531.065 where: short stacking energy: -236.241 Base-Backbone interact. energy: 1.270 local terms energy: -245.257033 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -71.515 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: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -719.373897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.373897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.373897 (E_RNA) where: Base-Base interactions energy: -488.852 where: short stacking energy: -206.114 Base-Backbone interact. energy: -0.498 local terms energy: -230.023983 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -62.940 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: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -654.190301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.190301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.190301 (E_RNA) where: Base-Base interactions energy: -442.658 where: short stacking energy: -194.822 Base-Backbone interact. energy: -1.551 local terms energy: -209.980915 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -561.078613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.078613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.078613 (E_RNA) where: Base-Base interactions energy: -362.995 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.697 local terms energy: -197.386133 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -552.020094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.020094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.020094 (E_RNA) where: Base-Base interactions energy: -356.236 where: short stacking energy: -171.171 Base-Backbone interact. energy: -0.312 local terms energy: -195.472245 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -43.073 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: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -480.834325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.834325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.834325 (E_RNA) where: Base-Base interactions energy: -321.812 where: short stacking energy: -142.215 Base-Backbone interact. energy: -0.688 local terms energy: -158.334382 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -32.805 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: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -229.617060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.617060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.617060 (E_RNA) where: Base-Base interactions energy: -93.355 where: short stacking energy: -71.620 Base-Backbone interact. energy: -0.649 local terms energy: -135.612665 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -3.268 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: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -223.421661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.421661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.421661 (E_RNA) where: Base-Base interactions energy: -70.447 where: short stacking energy: -62.814 Base-Backbone interact. energy: -0.866 local terms energy: -152.108542 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -12.990 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: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -191.029129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.029129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.029129 (E_RNA) where: Base-Base interactions energy: -55.236 where: short stacking energy: -49.173 Base-Backbone interact. energy: 3.712 local terms energy: -139.505829 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -0.436 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: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -765.495279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.495279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.495279 (E_RNA) where: Base-Base interactions energy: -531.965 where: short stacking energy: -237.597 Base-Backbone interact. energy: -1.733 local terms energy: -231.797959 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -65.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -765.254620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.254620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.254620 (E_RNA) where: Base-Base interactions energy: -518.105 where: short stacking energy: -236.328 Base-Backbone interact. energy: -0.051 local terms energy: -247.099022 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -72.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -708.626452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.626452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.626452 (E_RNA) where: Base-Base interactions energy: -491.291 where: short stacking energy: -216.233 Base-Backbone interact. energy: -0.133 local terms energy: -217.202017 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -60.844 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: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -642.891434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.891434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.891434 (E_RNA) where: Base-Base interactions energy: -420.407 where: short stacking energy: -186.075 Base-Backbone interact. energy: -1.271 local terms energy: -221.213435 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -52.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -618.132580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.132580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.132580 (E_RNA) where: Base-Base interactions energy: -420.683 where: short stacking energy: -181.043 Base-Backbone interact. energy: -0.194 local terms energy: -197.255774 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -46.231 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: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -560.164727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.164727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.164727 (E_RNA) where: Base-Base interactions energy: -359.367 where: short stacking energy: -164.471 Base-Backbone interact. energy: -2.372 local terms energy: -198.425282 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -49.011 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: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -468.016942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.016942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.016942 (E_RNA) where: Base-Base interactions energy: -287.762 where: short stacking energy: -128.935 Base-Backbone interact. energy: -0.603 local terms energy: -179.652358 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -26.208 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: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -284.612705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.612705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.612705 (E_RNA) where: Base-Base interactions energy: -139.943 where: short stacking energy: -102.707 Base-Backbone interact. energy: 0.635 local terms energy: -145.304421 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -20.051 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: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -216.741151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.741151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.741151 (E_RNA) where: Base-Base interactions energy: -91.171 where: short stacking energy: -69.125 Base-Backbone interact. energy: -1.103 local terms energy: -124.467511 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: 0.647 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: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -179.650135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.650135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.650135 (E_RNA) where: Base-Base interactions energy: -53.919 where: short stacking energy: -50.928 Base-Backbone interact. energy: 4.470 local terms energy: -130.200866 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: 3.284 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: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -780.108284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.108284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.108284 (E_RNA) where: Base-Base interactions energy: -528.991 where: short stacking energy: -231.389 Base-Backbone interact. energy: -1.948 local terms energy: -249.169870 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -48.032 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -72.834 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: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -756.222914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.222914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.222914 (E_RNA) where: Base-Base interactions energy: -509.513 where: short stacking energy: -224.940 Base-Backbone interact. energy: -1.321 local terms energy: -245.388882 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -60.127 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -62.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -727.557721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.557721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.557721 (E_RNA) where: Base-Base interactions energy: -509.764 where: short stacking energy: -216.852 Base-Backbone interact. energy: 0.072 local terms energy: -217.865282 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -62.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -641.315503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.315503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.315503 (E_RNA) where: Base-Base interactions energy: -415.018 where: short stacking energy: -182.976 Base-Backbone interact. energy: 0.074 local terms energy: -226.370942 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -57.055 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: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -641.212843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.212843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.212843 (E_RNA) where: Base-Base interactions energy: -429.683 where: short stacking energy: -197.599 Base-Backbone interact. energy: 0.785 local terms energy: -212.314762 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -22.797 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: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -574.343152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.343152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.343152 (E_RNA) where: Base-Base interactions energy: -378.554 where: short stacking energy: -176.134 Base-Backbone interact. energy: -2.573 local terms energy: -193.216230 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -29.830 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: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -457.778487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.778487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.778487 (E_RNA) where: Base-Base interactions energy: -275.009 where: short stacking energy: -137.849 Base-Backbone interact. energy: -3.355 local terms energy: -179.414578 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -24.018 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: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -220.836801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.836801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.836801 (E_RNA) where: Base-Base interactions energy: -84.048 where: short stacking energy: -79.020 Base-Backbone interact. energy: -0.418 local terms energy: -136.371472 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -5.457 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: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -226.360944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.360944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.360944 (E_RNA) where: Base-Base interactions energy: -91.835 where: short stacking energy: -69.903 Base-Backbone interact. energy: -0.633 local terms energy: -133.893118 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -5.719 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: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -209.871763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.871763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.871763 (E_RNA) where: Base-Base interactions energy: -73.304 where: short stacking energy: -70.017 Base-Backbone interact. energy: -0.420 local terms energy: -136.147441 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -4.183 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: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -782.724904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.724904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.724904 (E_RNA) where: Base-Base interactions energy: -532.728 where: short stacking energy: -233.467 Base-Backbone interact. energy: 0.034 local terms energy: -250.029943 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -75.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -752.522472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.522472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.522472 (E_RNA) where: Base-Base interactions energy: -509.380 where: short stacking energy: -223.704 Base-Backbone interact. energy: 0.226 local terms energy: -243.368210 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -66.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -709.081007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.081007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.081007 (E_RNA) where: Base-Base interactions energy: -481.630 where: short stacking energy: -209.022 Base-Backbone interact. energy: 2.076 local terms energy: -229.526992 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -56.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -663.736186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.736186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.736186 (E_RNA) where: Base-Base interactions energy: -441.155 where: short stacking energy: -190.145 Base-Backbone interact. energy: -0.235 local terms energy: -222.346282 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -39.097 tors. eta vs tors. theta energy: -56.951 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: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -686.766963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.766963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.766963 (E_RNA) where: Base-Base interactions energy: -475.771 where: short stacking energy: -226.239 Base-Backbone interact. energy: -1.153 local terms energy: -209.843749 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -54.239 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: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -590.481703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.481703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.481703 (E_RNA) where: Base-Base interactions energy: -381.481 where: short stacking energy: -178.614 Base-Backbone interact. energy: -0.561 local terms energy: -208.439871 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -486.098145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.098145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.098145 (E_RNA) where: Base-Base interactions energy: -317.754 where: short stacking energy: -145.463 Base-Backbone interact. energy: 0.563 local terms energy: -168.906534 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -27.735 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: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -227.310061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.310061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.310061 (E_RNA) where: Base-Base interactions energy: -102.681 where: short stacking energy: -84.635 Base-Backbone interact. energy: -0.280 local terms energy: -124.349816 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -5.508 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: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -229.509896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.509896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.509896 (E_RNA) where: Base-Base interactions energy: -100.450 where: short stacking energy: -86.028 Base-Backbone interact. energy: 1.708 local terms energy: -130.768415 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -23.051 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: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -213.797119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.797119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.797119 (E_RNA) where: Base-Base interactions energy: -80.252 where: short stacking energy: -66.885 Base-Backbone interact. energy: -0.666 local terms energy: -132.878657 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -18.521 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: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -793.654689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.654689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.654689 (E_RNA) where: Base-Base interactions energy: -541.674 where: short stacking energy: -235.107 Base-Backbone interact. energy: -0.034 local terms energy: -251.946886 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -74.459 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: 448 Temperature: 0.950000 Total energy: -761.023921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.023921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.023921 (E_RNA) where: Base-Base interactions energy: -503.816 where: short stacking energy: -224.251 Base-Backbone interact. energy: 0.790 local terms energy: -257.997673 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -73.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -727.816529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.816529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.816529 (E_RNA) where: Base-Base interactions energy: -487.618 where: short stacking energy: -208.630 Base-Backbone interact. energy: -0.302 local terms energy: -239.897025 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -59.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -662.348464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.348464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.348464 (E_RNA) where: Base-Base interactions energy: -442.730 where: short stacking energy: -210.285 Base-Backbone interact. energy: -1.069 local terms energy: -218.549024 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -54.982 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: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -641.510734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.510734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.510734 (E_RNA) where: Base-Base interactions energy: -438.850 where: short stacking energy: -186.855 Base-Backbone interact. energy: -0.826 local terms energy: -201.834987 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -30.955 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: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -552.461767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.461767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.461767 (E_RNA) where: Base-Base interactions energy: -363.536 where: short stacking energy: -149.696 Base-Backbone interact. energy: -2.128 local terms energy: -186.797383 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -43.561 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: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -481.036447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.036447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.036447 (E_RNA) where: Base-Base interactions energy: -303.207 where: short stacking energy: -138.744 Base-Backbone interact. energy: -0.294 local terms energy: -177.535699 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -29.630 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: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -234.371011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.371011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.371011 (E_RNA) where: Base-Base interactions energy: -99.169 where: short stacking energy: -77.449 Base-Backbone interact. energy: -1.121 local terms energy: -134.081036 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -5.330 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: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -238.675476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.675476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.675476 (E_RNA) where: Base-Base interactions energy: -104.371 where: short stacking energy: -73.386 Base-Backbone interact. energy: -0.781 local terms energy: -133.523454 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: 0.458 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: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -207.256861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.256861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.256861 (E_RNA) where: Base-Base interactions energy: -85.103 where: short stacking energy: -58.876 Base-Backbone interact. energy: 0.488 local terms energy: -122.641642 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: 5.596 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: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -790.406177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.406177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.406177 (E_RNA) where: Base-Base interactions energy: -543.189 where: short stacking energy: -233.803 Base-Backbone interact. energy: -0.281 local terms energy: -246.936476 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -70.150 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: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -765.909806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.909806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.909806 (E_RNA) where: Base-Base interactions energy: -526.298 where: short stacking energy: -234.397 Base-Backbone interact. energy: -0.384 local terms energy: -239.226981 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -71.145 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: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -733.077308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.077308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.077308 (E_RNA) where: Base-Base interactions energy: -495.940 where: short stacking energy: -211.645 Base-Backbone interact. energy: -1.697 local terms energy: -235.440611 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -64.375 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: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -656.388108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.388108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.388108 (E_RNA) where: Base-Base interactions energy: -434.210 where: short stacking energy: -184.975 Base-Backbone interact. energy: -0.466 local terms energy: -221.712174 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -53.587 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: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -600.706248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.706248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.706248 (E_RNA) where: Base-Base interactions energy: -408.255 where: short stacking energy: -180.978 Base-Backbone interact. energy: -1.547 local terms energy: -190.903535 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -24.934 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: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -565.033941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.033941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.033941 (E_RNA) where: Base-Base interactions energy: -380.556 where: short stacking energy: -170.968 Base-Backbone interact. energy: 0.353 local terms energy: -184.830263 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -496.466772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.466772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.466772 (E_RNA) where: Base-Base interactions energy: -321.588 where: short stacking energy: -144.920 Base-Backbone interact. energy: -1.577 local terms energy: -173.301438 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -324.414890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.414890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.414890 (E_RNA) where: Base-Base interactions energy: -177.123 where: short stacking energy: -97.028 Base-Backbone interact. energy: -0.479 local terms energy: -146.812910 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -10.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -236.149974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.149974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.149974 (E_RNA) where: Base-Base interactions energy: -98.412 where: short stacking energy: -71.279 Base-Backbone interact. energy: -0.803 local terms energy: -136.934667 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -20.680 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: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -198.064074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.064074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.064074 (E_RNA) where: Base-Base interactions energy: -75.527 where: short stacking energy: -40.007 Base-Backbone interact. energy: -1.241 local terms energy: -121.296369 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: 7.119 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: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -800.146473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.146473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.146473 (E_RNA) where: Base-Base interactions energy: -542.131 where: short stacking energy: -255.663 Base-Backbone interact. energy: -0.710 local terms energy: -257.305545 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -55.068 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -78.772 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: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -761.016145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.016145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.016145 (E_RNA) where: Base-Base interactions energy: -515.658 where: short stacking energy: -240.445 Base-Backbone interact. energy: -0.351 local terms energy: -245.006816 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -72.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -724.036687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.036687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.036687 (E_RNA) where: Base-Base interactions energy: -491.710 where: short stacking energy: -215.948 Base-Backbone interact. energy: -3.271 local terms energy: -229.055778 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -60.069 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: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -673.258868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.258868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.258868 (E_RNA) where: Base-Base interactions energy: -437.915 where: short stacking energy: -197.175 Base-Backbone interact. energy: -1.607 local terms energy: -233.736608 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -61.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -623.366923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.366923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.366923 (E_RNA) where: Base-Base interactions energy: -410.468 where: short stacking energy: -176.895 Base-Backbone interact. energy: -1.314 local terms energy: -211.584981 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -53.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -594.018006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.018006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.018006 (E_RNA) where: Base-Base interactions energy: -395.635 where: short stacking energy: -173.513 Base-Backbone interact. energy: 1.009 local terms energy: -199.391685 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -40.823 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: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -431.290087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.290087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.290087 (E_RNA) where: Base-Base interactions energy: -250.051 where: short stacking energy: -130.545 Base-Backbone interact. energy: -0.708 local terms energy: -180.530806 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -29.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -301.608321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.608321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.608321 (E_RNA) where: Base-Base interactions energy: -153.900 where: short stacking energy: -110.165 Base-Backbone interact. energy: -1.249 local terms energy: -146.460025 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -7.535 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: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -211.243963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.243963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.243963 (E_RNA) where: Base-Base interactions energy: -83.405 where: short stacking energy: -70.594 Base-Backbone interact. energy: -1.446 local terms energy: -126.392712 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -11.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -193.525330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.525330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.525330 (E_RNA) where: Base-Base interactions energy: -64.886 where: short stacking energy: -64.216 Base-Backbone interact. energy: -0.513 local terms energy: -128.126791 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: 4.886 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: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -806.117920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.117920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.117920 (E_RNA) where: Base-Base interactions energy: -548.858 where: short stacking energy: -238.411 Base-Backbone interact. energy: -0.199 local terms energy: -257.061116 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -70.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -773.331641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.331641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.331641 (E_RNA) where: Base-Base interactions energy: -533.992 where: short stacking energy: -215.368 Base-Backbone interact. energy: -0.667 local terms energy: -238.672903 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -68.827 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: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -718.954267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.954267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.954267 (E_RNA) where: Base-Base interactions energy: -487.917 where: short stacking energy: -216.495 Base-Backbone interact. energy: -0.216 local terms energy: -230.821052 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -50.702 flat angles P-C4'-P energy: -30.660 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: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -662.032049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.032049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.032049 (E_RNA) where: Base-Base interactions energy: -441.867 where: short stacking energy: -200.007 Base-Backbone interact. energy: -2.479 local terms energy: -217.686901 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -48.540 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -57.585 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: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -624.881518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.881518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.881518 (E_RNA) where: Base-Base interactions energy: -409.288 where: short stacking energy: -198.067 Base-Backbone interact. energy: 0.282 local terms energy: -215.875698 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -56.594 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: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -559.732307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.732307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.732307 (E_RNA) where: Base-Base interactions energy: -393.050 where: short stacking energy: -177.919 Base-Backbone interact. energy: -0.764 local terms energy: -165.918336 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -37.308 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: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -469.719730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.719730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.719730 (E_RNA) where: Base-Base interactions energy: -289.004 where: short stacking energy: -137.048 Base-Backbone interact. energy: -0.548 local terms energy: -180.167843 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -27.244 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: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -301.016085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.016085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.016085 (E_RNA) where: Base-Base interactions energy: -167.954 where: short stacking energy: -98.262 Base-Backbone interact. energy: 0.615 local terms energy: -133.676556 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -1.824 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: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -212.694644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.694644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.694644 (E_RNA) where: Base-Base interactions energy: -91.250 where: short stacking energy: -70.864 Base-Backbone interact. energy: 2.831 local terms energy: -124.275209 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: 5.153 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: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -192.524866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.524866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.524866 (E_RNA) where: Base-Base interactions energy: -73.640 where: short stacking energy: -68.735 Base-Backbone interact. energy: -0.545 local terms energy: -118.339718 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -0.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -776.545143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.545143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.545143 (E_RNA) where: Base-Base interactions energy: -539.630 where: short stacking energy: -231.737 Base-Backbone interact. energy: -1.108 local terms energy: -235.807627 where: bonds (distance) C4'-P energy: -48.490 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -49.736 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -62.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -795.299068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.299068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.299068 (E_RNA) where: Base-Base interactions energy: -554.362 where: short stacking energy: -243.766 Base-Backbone interact. energy: -1.262 local terms energy: -239.674209 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -74.170 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: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -735.068427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.068427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.068427 (E_RNA) where: Base-Base interactions energy: -503.530 where: short stacking energy: -216.731 Base-Backbone interact. energy: -0.436 local terms energy: -231.101795 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -65.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -661.156528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.156528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.156528 (E_RNA) where: Base-Base interactions energy: -441.896 where: short stacking energy: -191.335 Base-Backbone interact. energy: -0.022 local terms energy: -219.238417 where: bonds (distance) C4'-P energy: -47.738 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -57.711 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: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -569.971154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.971154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.971154 (E_RNA) where: Base-Base interactions energy: -381.800 where: short stacking energy: -166.602 Base-Backbone interact. energy: -0.834 local terms energy: -187.337164 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -41.541 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: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -564.153394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.153394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.153394 (E_RNA) where: Base-Base interactions energy: -358.045 where: short stacking energy: -163.435 Base-Backbone interact. energy: -1.484 local terms energy: -204.623840 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -43.498 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: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -479.236966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.236966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.236966 (E_RNA) where: Base-Base interactions energy: -283.150 where: short stacking energy: -141.157 Base-Backbone interact. energy: -0.459 local terms energy: -195.627647 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -303.360612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.360612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.360612 (E_RNA) where: Base-Base interactions energy: -163.148 where: short stacking energy: -94.397 Base-Backbone interact. energy: 0.152 local terms energy: -140.364800 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -8.148 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: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -209.910310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.910310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.910310 (E_RNA) where: Base-Base interactions energy: -82.632 where: short stacking energy: -66.088 Base-Backbone interact. energy: -0.929 local terms energy: -126.349543 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -10.846 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: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -195.706477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.706477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.706477 (E_RNA) where: Base-Base interactions energy: -81.675 where: short stacking energy: -66.898 Base-Backbone interact. energy: -0.156 local terms energy: -113.874930 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: 4.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -778.179667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.179667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.179667 (E_RNA) where: Base-Base interactions energy: -541.422 where: short stacking energy: -231.078 Base-Backbone interact. energy: 0.810 local terms energy: -237.567697 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -66.521 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: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -769.840850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.840850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.840850 (E_RNA) where: Base-Base interactions energy: -531.542 where: short stacking energy: -234.109 Base-Backbone interact. energy: 0.086 local terms energy: -238.384575 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -72.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -733.796409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.796409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.796409 (E_RNA) where: Base-Base interactions energy: -507.864 where: short stacking energy: -217.020 Base-Backbone interact. energy: -0.200 local terms energy: -225.731527 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -62.741 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: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -674.999005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.999005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.999005 (E_RNA) where: Base-Base interactions energy: -429.806 where: short stacking energy: -207.272 Base-Backbone interact. energy: -0.831 local terms energy: -244.361454 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -40.508 tors. eta vs tors. theta energy: -62.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -600.689469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.689469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.689469 (E_RNA) where: Base-Base interactions energy: -392.744 where: short stacking energy: -184.408 Base-Backbone interact. energy: -2.187 local terms energy: -205.757883 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -52.262 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: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -564.796908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.796908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.796908 (E_RNA) where: Base-Base interactions energy: -366.878 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.493 local terms energy: -197.425850 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -42.883 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: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -461.948512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.948512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.948512 (E_RNA) where: Base-Base interactions energy: -292.093 where: short stacking energy: -145.674 Base-Backbone interact. energy: -0.281 local terms energy: -169.574693 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -269.943358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.943358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.943358 (E_RNA) where: Base-Base interactions energy: -124.110 where: short stacking energy: -72.775 Base-Backbone interact. energy: 0.101 local terms energy: -145.934277 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: 4.775 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: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -213.613196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.613196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.613196 (E_RNA) where: Base-Base interactions energy: -78.666 where: short stacking energy: -60.604 Base-Backbone interact. energy: -0.684 local terms energy: -134.263070 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -3.370 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: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -207.386165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.386165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.386165 (E_RNA) where: Base-Base interactions energy: -60.546 where: short stacking energy: -46.565 Base-Backbone interact. energy: 0.018 local terms energy: -146.858408 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: 4.971 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: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -772.352672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.352672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.352672 (E_RNA) where: Base-Base interactions energy: -522.175 where: short stacking energy: -228.225 Base-Backbone interact. energy: -0.946 local terms energy: -249.231141 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -71.026 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: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -775.810904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.810904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.810904 (E_RNA) where: Base-Base interactions energy: -525.632 where: short stacking energy: -227.562 Base-Backbone interact. energy: 0.036 local terms energy: -250.214171 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -71.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -693.649753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.649753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.649753 (E_RNA) where: Base-Base interactions energy: -458.772 where: short stacking energy: -207.255 Base-Backbone interact. energy: 0.275 local terms energy: -235.152511 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -59.235 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: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -696.340279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.340279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.340279 (E_RNA) where: Base-Base interactions energy: -470.372 where: short stacking energy: -225.031 Base-Backbone interact. energy: -0.430 local terms energy: -225.538520 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -58.784 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: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -588.733158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.733158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.733158 (E_RNA) where: Base-Base interactions energy: -400.185 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.922 local terms energy: -187.625736 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -39.289 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: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -548.514310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.514310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.514310 (E_RNA) where: Base-Base interactions energy: -361.649 where: short stacking energy: -158.162 Base-Backbone interact. energy: 0.162 local terms energy: -187.026804 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -37.154 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: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -449.771333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.771333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.771333 (E_RNA) where: Base-Base interactions energy: -275.496 where: short stacking energy: -138.855 Base-Backbone interact. energy: 1.821 local terms energy: -176.096950 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -23.356 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: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -284.706251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.706251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.706251 (E_RNA) where: Base-Base interactions energy: -133.788 where: short stacking energy: -93.893 Base-Backbone interact. energy: 2.935 local terms energy: -153.853471 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: 0.591 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: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -221.915200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.915200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.915200 (E_RNA) where: Base-Base interactions energy: -101.313 where: short stacking energy: -78.006 Base-Backbone interact. energy: -0.703 local terms energy: -119.898956 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -7.031 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: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -195.954944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.954944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.954944 (E_RNA) where: Base-Base interactions energy: -84.702 where: short stacking energy: -57.354 Base-Backbone interact. energy: 0.790 local terms energy: -112.043620 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -1.004 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: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -782.320100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.320100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.320100 (E_RNA) where: Base-Base interactions energy: -533.651 where: short stacking energy: -228.953 Base-Backbone interact. energy: -0.887 local terms energy: -247.782027 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -51.871 flat angles P-C4'-P energy: -41.814 tors. eta vs tors. theta energy: -64.998 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: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -767.198386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.198386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.198386 (E_RNA) where: Base-Base interactions energy: -519.583 where: short stacking energy: -220.159 Base-Backbone interact. energy: 0.378 local terms energy: -247.993284 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -52.306 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -69.848 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: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -696.779978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.779978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.779978 (E_RNA) where: Base-Base interactions energy: -462.412 where: short stacking energy: -204.704 Base-Backbone interact. energy: -0.496 local terms energy: -233.871650 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -30.185 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: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -708.170106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.170106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.170106 (E_RNA) where: Base-Base interactions energy: -473.891 where: short stacking energy: -212.947 Base-Backbone interact. energy: -0.282 local terms energy: -233.997887 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -63.132 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: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -608.571025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.571025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.571025 (E_RNA) where: Base-Base interactions energy: -408.514 where: short stacking energy: -176.972 Base-Backbone interact. energy: 0.196 local terms energy: -200.252336 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -49.797 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: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -556.471437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.471437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.471437 (E_RNA) where: Base-Base interactions energy: -357.639 where: short stacking energy: -169.112 Base-Backbone interact. energy: -1.845 local terms energy: -196.987358 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -42.898 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: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -460.755869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.755869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.755869 (E_RNA) where: Base-Base interactions energy: -270.141 where: short stacking energy: -143.205 Base-Backbone interact. energy: -0.757 local terms energy: -189.858131 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -33.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -279.294033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.294033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.294033 (E_RNA) where: Base-Base interactions energy: -136.033 where: short stacking energy: -92.645 Base-Backbone interact. energy: 0.548 local terms energy: -143.809184 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -9.540 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: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -227.484086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.484086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.484086 (E_RNA) where: Base-Base interactions energy: -83.378 where: short stacking energy: -79.049 Base-Backbone interact. energy: -0.409 local terms energy: -143.696743 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -27.717 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: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -197.048432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.048432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.048432 (E_RNA) where: Base-Base interactions energy: -69.641 where: short stacking energy: -68.872 Base-Backbone interact. energy: 2.445 local terms energy: -129.852070 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: 2.636 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: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -779.493977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.493977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.493977 (E_RNA) where: Base-Base interactions energy: -542.326 where: short stacking energy: -242.620 Base-Backbone interact. energy: -0.077 local terms energy: -237.090773 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -67.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -745.304468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.304468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.304468 (E_RNA) where: Base-Base interactions energy: -502.644 where: short stacking energy: -221.253 Base-Backbone interact. energy: -0.150 local terms energy: -242.510077 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -67.430 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: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -717.918123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.918123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.918123 (E_RNA) where: Base-Base interactions energy: -479.269 where: short stacking energy: -224.921 Base-Backbone interact. energy: -0.733 local terms energy: -237.915440 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -50.981 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -65.954 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: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -687.222653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.222653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.222653 (E_RNA) where: Base-Base interactions energy: -475.856 where: short stacking energy: -191.897 Base-Backbone interact. energy: -3.054 local terms energy: -208.312651 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -40.090 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -56.688 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: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -627.375744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.375744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.375744 (E_RNA) where: Base-Base interactions energy: -423.896 where: short stacking energy: -192.535 Base-Backbone interact. energy: -0.777 local terms energy: -202.702665 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -49.758 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: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -570.481025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.481025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.481025 (E_RNA) where: Base-Base interactions energy: -361.654 where: short stacking energy: -185.281 Base-Backbone interact. energy: 0.269 local terms energy: -209.095873 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -424.471935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.471935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.471935 (E_RNA) where: Base-Base interactions energy: -249.246 where: short stacking energy: -129.108 Base-Backbone interact. energy: -0.558 local terms energy: -174.668223 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -19.338 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: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -283.395534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.395534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.395534 (E_RNA) where: Base-Base interactions energy: -137.294 where: short stacking energy: -89.738 Base-Backbone interact. energy: 1.560 local terms energy: -147.661128 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -12.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -216.126866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.126866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.126866 (E_RNA) where: Base-Base interactions energy: -90.041 where: short stacking energy: -72.591 Base-Backbone interact. energy: -1.485 local terms energy: -124.600208 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: 1.561 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: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -202.096837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.096837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.096837 (E_RNA) where: Base-Base interactions energy: -55.040 where: short stacking energy: -47.042 Base-Backbone interact. energy: -1.569 local terms energy: -145.488345 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: 4.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -778.815942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.815942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.815942 (E_RNA) where: Base-Base interactions energy: -526.688 where: short stacking energy: -221.711 Base-Backbone interact. energy: -1.319 local terms energy: -250.808413 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -68.000 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: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -759.342779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.342779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.342779 (E_RNA) where: Base-Base interactions energy: -520.629 where: short stacking energy: -218.909 Base-Backbone interact. energy: -1.043 local terms energy: -237.670914 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -66.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -716.481470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.481470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.481470 (E_RNA) where: Base-Base interactions energy: -477.714 where: short stacking energy: -229.423 Base-Backbone interact. energy: 1.064 local terms energy: -239.831234 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -67.834 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: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -684.330604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.330604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.330604 (E_RNA) where: Base-Base interactions energy: -454.780 where: short stacking energy: -206.263 Base-Backbone interact. energy: 0.618 local terms energy: -230.168358 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -62.399 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: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -639.969077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.969077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.969077 (E_RNA) where: Base-Base interactions energy: -423.185 where: short stacking energy: -182.769 Base-Backbone interact. energy: -2.086 local terms energy: -214.697601 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -51.753 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: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -597.571237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.571237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.571237 (E_RNA) where: Base-Base interactions energy: -388.756 where: short stacking energy: -167.740 Base-Backbone interact. energy: 0.398 local terms energy: -209.212993 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -54.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -424.463719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.463719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.463719 (E_RNA) where: Base-Base interactions energy: -251.437 where: short stacking energy: -127.615 Base-Backbone interact. energy: 1.614 local terms energy: -174.640689 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -298.026801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.026801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.026801 (E_RNA) where: Base-Base interactions energy: -145.552 where: short stacking energy: -89.309 Base-Backbone interact. energy: 1.819 local terms energy: -154.293531 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -12.441 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: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -231.156321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.156321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.156321 (E_RNA) where: Base-Base interactions energy: -98.391 where: short stacking energy: -68.021 Base-Backbone interact. energy: -0.520 local terms energy: -132.245684 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -2.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -193.816072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.816072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.816072 (E_RNA) where: Base-Base interactions energy: -67.182 where: short stacking energy: -57.003 Base-Backbone interact. energy: 3.405 local terms energy: -130.039280 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -0.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -756.013164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.013164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.013164 (E_RNA) where: Base-Base interactions energy: -507.705 where: short stacking energy: -222.514 Base-Backbone interact. energy: -0.009 local terms energy: -248.299291 where: bonds (distance) C4'-P energy: -51.313 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -66.948 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: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -764.021672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.021672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.021672 (E_RNA) where: Base-Base interactions energy: -531.717 where: short stacking energy: -227.716 Base-Backbone interact. energy: -1.173 local terms energy: -231.130957 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -69.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -721.945289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.945289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.945289 (E_RNA) where: Base-Base interactions energy: -480.660 where: short stacking energy: -225.979 Base-Backbone interact. energy: -0.685 local terms energy: -240.600371 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -64.648 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: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -686.618287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.618287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.618287 (E_RNA) where: Base-Base interactions energy: -470.422 where: short stacking energy: -195.792 Base-Backbone interact. energy: -2.506 local terms energy: -213.689710 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -57.759 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: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -640.985738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.985738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.985738 (E_RNA) where: Base-Base interactions energy: -430.850 where: short stacking energy: -199.811 Base-Backbone interact. energy: -1.219 local terms energy: -208.916944 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -56.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -570.719715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.719715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.719715 (E_RNA) where: Base-Base interactions energy: -383.545 where: short stacking energy: -155.175 Base-Backbone interact. energy: -2.348 local terms energy: -184.827183 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -30.517 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: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -462.509352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.509352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.509352 (E_RNA) where: Base-Base interactions energy: -260.841 where: short stacking energy: -129.917 Base-Backbone interact. energy: -2.338 local terms energy: -199.330461 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -35.468 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: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -270.194349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.194349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.194349 (E_RNA) where: Base-Base interactions energy: -127.772 where: short stacking energy: -78.587 Base-Backbone interact. energy: -1.302 local terms energy: -141.119962 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -7.873 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: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -201.609722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.609722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.609722 (E_RNA) where: Base-Base interactions energy: -77.059 where: short stacking energy: -44.678 Base-Backbone interact. energy: 0.054 local terms energy: -124.604001 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: 10.508 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: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -194.477928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.477928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.477928 (E_RNA) where: Base-Base interactions energy: -56.343 where: short stacking energy: -50.758 Base-Backbone interact. energy: 2.593 local terms energy: -140.728252 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: 6.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -757.878105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.878105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.878105 (E_RNA) where: Base-Base interactions energy: -510.431 where: short stacking energy: -223.436 Base-Backbone interact. energy: -0.257 local terms energy: -247.190255 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -50.756 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -70.300 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: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -775.699702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.699702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.699702 (E_RNA) where: Base-Base interactions energy: -531.719 where: short stacking energy: -224.212 Base-Backbone interact. energy: -1.350 local terms energy: -242.630797 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -71.523 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: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -725.942818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.942818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.942818 (E_RNA) where: Base-Base interactions energy: -470.704 where: short stacking energy: -228.870 Base-Backbone interact. energy: -0.904 local terms energy: -254.334902 where: bonds (distance) C4'-P energy: -54.640 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -69.034 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: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -678.485947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.485947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.485947 (E_RNA) where: Base-Base interactions energy: -452.451 where: short stacking energy: -208.526 Base-Backbone interact. energy: -0.914 local terms energy: -225.120988 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -60.318 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: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -644.869217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.869217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.869217 (E_RNA) where: Base-Base interactions energy: -430.013 where: short stacking energy: -180.222 Base-Backbone interact. energy: 0.706 local terms energy: -215.562948 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -52.627 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: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -582.544049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.544049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.544049 (E_RNA) where: Base-Base interactions energy: -379.678 where: short stacking energy: -162.042 Base-Backbone interact. energy: -1.143 local terms energy: -201.722876 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -45.899 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: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -454.643428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.643428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.643428 (E_RNA) where: Base-Base interactions energy: -263.203 where: short stacking energy: -127.131 Base-Backbone interact. energy: -0.487 local terms energy: -190.953381 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -37.716 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: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -247.343973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.343973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.343973 (E_RNA) where: Base-Base interactions energy: -104.065 where: short stacking energy: -83.703 Base-Backbone interact. energy: -1.621 local terms energy: -141.658450 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -11.686 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: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -275.393872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.393872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.393872 (E_RNA) where: Base-Base interactions energy: -147.281 where: short stacking energy: -87.503 Base-Backbone interact. energy: 0.676 local terms energy: -128.789371 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -20.653 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: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -210.750221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.750221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.750221 (E_RNA) where: Base-Base interactions energy: -88.526 where: short stacking energy: -79.240 Base-Backbone interact. energy: -0.176 local terms energy: -122.048593 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -5.882 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: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -769.778170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.778170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.778170 (E_RNA) where: Base-Base interactions energy: -524.777 where: short stacking energy: -247.685 Base-Backbone interact. energy: 1.017 local terms energy: -246.017925 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -42.446 tors. eta vs tors. theta energy: -71.298 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: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -754.139754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.139754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.139754 (E_RNA) where: Base-Base interactions energy: -508.176 where: short stacking energy: -216.212 Base-Backbone interact. energy: -0.569 local terms energy: -245.395185 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -52.997 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -63.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -735.932044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.932044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.932044 (E_RNA) where: Base-Base interactions energy: -490.189 where: short stacking energy: -223.758 Base-Backbone interact. energy: -2.091 local terms energy: -243.652249 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -52.544 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -69.253 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: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -674.180891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.180891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.180891 (E_RNA) where: Base-Base interactions energy: -467.155 where: short stacking energy: -209.468 Base-Backbone interact. energy: -2.952 local terms energy: -204.073553 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -34.371 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: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -634.132321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.132321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.132321 (E_RNA) where: Base-Base interactions energy: -419.992 where: short stacking energy: -191.016 Base-Backbone interact. energy: -1.829 local terms energy: -212.310534 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -53.527 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: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -563.966312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.966312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.966312 (E_RNA) where: Base-Base interactions energy: -355.774 where: short stacking energy: -183.770 Base-Backbone interact. energy: -0.136 local terms energy: -208.055706 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -47.819 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -57.979 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: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -472.446509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.446509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.446509 (E_RNA) where: Base-Base interactions energy: -284.328 where: short stacking energy: -127.489 Base-Backbone interact. energy: 1.293 local terms energy: -189.410808 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -28.907 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: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -237.267016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.267016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.267016 (E_RNA) where: Base-Base interactions energy: -90.383 where: short stacking energy: -75.727 Base-Backbone interact. energy: -0.221 local terms energy: -146.662690 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -16.184 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: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -256.213771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.213771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.213771 (E_RNA) where: Base-Base interactions energy: -125.404 where: short stacking energy: -66.454 Base-Backbone interact. energy: -0.546 local terms energy: -130.264511 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: 0.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -242.362041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.362041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.362041 (E_RNA) where: Base-Base interactions energy: -101.304 where: short stacking energy: -66.107 Base-Backbone interact. energy: 0.008 local terms energy: -141.065897 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -3.990 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: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -800.429161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.429161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.429161 (E_RNA) where: Base-Base interactions energy: -541.523 where: short stacking energy: -246.748 Base-Backbone interact. energy: -1.026 local terms energy: -257.879734 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -79.025 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: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -763.864869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.864869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.864869 (E_RNA) where: Base-Base interactions energy: -529.957 where: short stacking energy: -225.830 Base-Backbone interact. energy: 0.367 local terms energy: -234.275101 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -69.646 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: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -735.210551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.210551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.210551 (E_RNA) where: Base-Base interactions energy: -494.471 where: short stacking energy: -224.496 Base-Backbone interact. energy: -2.311 local terms energy: -238.428619 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -74.251 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: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -673.566736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.566736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.566736 (E_RNA) where: Base-Base interactions energy: -450.084 where: short stacking energy: -201.018 Base-Backbone interact. energy: 2.890 local terms energy: -226.372703 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -51.474 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: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -612.973321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.973321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.973321 (E_RNA) where: Base-Base interactions energy: -406.770 where: short stacking energy: -180.462 Base-Backbone interact. energy: -2.857 local terms energy: -203.345783 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -50.569 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: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -564.639486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.639486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.639486 (E_RNA) where: Base-Base interactions energy: -363.055 where: short stacking energy: -162.016 Base-Backbone interact. energy: -1.073 local terms energy: -200.511093 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -38.859 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: 461 Temperature: 1.200000 Total energy: -451.961960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.961960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.961960 (E_RNA) where: Base-Base interactions energy: -281.001 where: short stacking energy: -120.615 Base-Backbone interact. energy: -0.963 local terms energy: -169.997437 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -28.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -315.972662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.972662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.972662 (E_RNA) where: Base-Base interactions energy: -158.672 where: short stacking energy: -80.516 Base-Backbone interact. energy: -2.670 local terms energy: -154.630566 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -6.222 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: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -225.033123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.033123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.033123 (E_RNA) where: Base-Base interactions energy: -91.908 where: short stacking energy: -66.445 Base-Backbone interact. energy: -0.655 local terms energy: -132.470852 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: 10.567 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: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -263.085753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.085753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.085753 (E_RNA) where: Base-Base interactions energy: -109.977 where: short stacking energy: -81.936 Base-Backbone interact. energy: -0.606 local terms energy: -152.503355 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -7.141 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: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -767.817330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.817330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.817330 (E_RNA) where: Base-Base interactions energy: -496.865 where: short stacking energy: -232.328 Base-Backbone interact. energy: -1.790 local terms energy: -269.162355 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -53.111 flat angles C4'-P-C4' energy: -55.212 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -75.535 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: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -794.765765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.765765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.765765 (E_RNA) where: Base-Base interactions energy: -543.668 where: short stacking energy: -243.027 Base-Backbone interact. energy: -1.075 local terms energy: -250.022866 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -52.825 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -76.202 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: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -749.369973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.369973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.369973 (E_RNA) where: Base-Base interactions energy: -516.249 where: short stacking energy: -240.168 Base-Backbone interact. energy: -0.932 local terms energy: -232.189211 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -33.903 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: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -697.734498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.734498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.734498 (E_RNA) where: Base-Base interactions energy: -475.142 where: short stacking energy: -211.517 Base-Backbone interact. energy: -0.895 local terms energy: -221.697223 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -59.318 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: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -612.072404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.072404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.072404 (E_RNA) where: Base-Base interactions energy: -431.541 where: short stacking energy: -182.550 Base-Backbone interact. energy: -0.169 local terms energy: -180.363162 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -561.450657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.450657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.450657 (E_RNA) where: Base-Base interactions energy: -365.001 where: short stacking energy: -153.853 Base-Backbone interact. energy: -0.302 local terms energy: -196.147199 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -34.821 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: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -441.232813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.232813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.232813 (E_RNA) where: Base-Base interactions energy: -262.939 where: short stacking energy: -121.774 Base-Backbone interact. energy: 0.039 local terms energy: -178.332746 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -25.873 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: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -338.660009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.660009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.660009 (E_RNA) where: Base-Base interactions energy: -193.065 where: short stacking energy: -96.615 Base-Backbone interact. energy: 0.687 local terms energy: -146.281950 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -1.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -256.081011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.081011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.081011 (E_RNA) where: Base-Base interactions energy: -122.159 where: short stacking energy: -88.230 Base-Backbone interact. energy: -0.539 local terms energy: -133.382632 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -6.097 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: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -205.922667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.922667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.922667 (E_RNA) where: Base-Base interactions energy: -102.169 where: short stacking energy: -67.146 Base-Backbone interact. energy: -0.558 local terms energy: -103.194907 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: 15.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -768.885231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.885231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.885231 (E_RNA) where: Base-Base interactions energy: -520.786 where: short stacking energy: -224.092 Base-Backbone interact. energy: 2.412 local terms energy: -250.511343 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -57.187 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -71.168 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: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -782.462732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.462732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.462732 (E_RNA) where: Base-Base interactions energy: -524.695 where: short stacking energy: -249.621 Base-Backbone interact. energy: 0.254 local terms energy: -258.022148 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -52.469 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -78.438 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: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -726.007865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.007865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.007865 (E_RNA) where: Base-Base interactions energy: -480.938 where: short stacking energy: -231.048 Base-Backbone interact. energy: -1.641 local terms energy: -243.428937 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -41.860 tors. eta vs tors. theta energy: -70.878 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: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -643.568867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.568867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.568867 (E_RNA) where: Base-Base interactions energy: -428.576 where: short stacking energy: -176.099 Base-Backbone interact. energy: 0.466 local terms energy: -215.459067 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -653.425038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.425038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.425038 (E_RNA) where: Base-Base interactions energy: -441.680 where: short stacking energy: -196.861 Base-Backbone interact. energy: 0.012 local terms energy: -211.757714 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -28.765 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: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -534.056948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.056948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.056948 (E_RNA) where: Base-Base interactions energy: -349.071 where: short stacking energy: -148.425 Base-Backbone interact. energy: -1.512 local terms energy: -183.473807 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -26.358 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: 463 Temperature: 1.200000 Total energy: -457.097677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.097677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.097677 (E_RNA) where: Base-Base interactions energy: -268.693 where: short stacking energy: -122.573 Base-Backbone interact. energy: -0.451 local terms energy: -187.953644 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -37.762 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: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -355.550635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.550635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.550635 (E_RNA) where: Base-Base interactions energy: -211.396 where: short stacking energy: -98.669 Base-Backbone interact. energy: 0.101 local terms energy: -144.255308 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -18.822 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: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -255.811465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.811465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.811465 (E_RNA) where: Base-Base interactions energy: -125.360 where: short stacking energy: -83.994 Base-Backbone interact. energy: 0.811 local terms energy: -131.263091 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -8.458 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: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -210.449402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.449402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.449402 (E_RNA) where: Base-Base interactions energy: -76.359 where: short stacking energy: -74.635 Base-Backbone interact. energy: 0.655 local terms energy: -134.744469 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -3.876 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: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -777.476407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.476407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.476407 (E_RNA) where: Base-Base interactions energy: -529.047 where: short stacking energy: -235.590 Base-Backbone interact. energy: -2.700 local terms energy: -245.729574 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -72.808 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: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -753.960687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.960687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.960687 (E_RNA) where: Base-Base interactions energy: -529.434 where: short stacking energy: -222.991 Base-Backbone interact. energy: -0.969 local terms energy: -223.557100 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -63.826 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: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -740.481662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.481662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.481662 (E_RNA) where: Base-Base interactions energy: -496.997 where: short stacking energy: -233.374 Base-Backbone interact. energy: -0.231 local terms energy: -243.252830 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -39.708 tors. eta vs tors. theta energy: -74.416 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: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -635.756374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.756374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.756374 (E_RNA) where: Base-Base interactions energy: -424.054 where: short stacking energy: -204.621 Base-Backbone interact. energy: -1.094 local terms energy: -210.608823 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -53.796 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: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -670.211702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.211702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.211702 (E_RNA) where: Base-Base interactions energy: -453.189 where: short stacking energy: -196.724 Base-Backbone interact. energy: -1.643 local terms energy: -215.379559 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -25.472 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: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -528.829404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.829404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.829404 (E_RNA) where: Base-Base interactions energy: -331.342 where: short stacking energy: -150.643 Base-Backbone interact. energy: 0.432 local terms energy: -197.918876 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -54.369 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -32.326 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: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -477.103683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.103683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.103683 (E_RNA) where: Base-Base interactions energy: -299.967 where: short stacking energy: -142.136 Base-Backbone interact. energy: -0.557 local terms energy: -176.579786 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -23.860 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: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -372.238737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.238737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.238737 (E_RNA) where: Base-Base interactions energy: -223.430 where: short stacking energy: -112.365 Base-Backbone interact. energy: -0.600 local terms energy: -148.209202 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -22.019 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: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -230.590574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.590574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.590574 (E_RNA) where: Base-Base interactions energy: -99.226 where: short stacking energy: -94.570 Base-Backbone interact. energy: 1.272 local terms energy: -132.636606 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -6.686 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: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -209.597565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.597565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.597565 (E_RNA) where: Base-Base interactions energy: -98.761 where: short stacking energy: -73.111 Base-Backbone interact. energy: 0.375 local terms energy: -111.211469 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: 2.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -784.913079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.913079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.913079 (E_RNA) where: Base-Base interactions energy: -531.222 where: short stacking energy: -239.612 Base-Backbone interact. energy: -0.597 local terms energy: -253.094851 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -72.377 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: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -750.179674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.179674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.179674 (E_RNA) where: Base-Base interactions energy: -496.539 where: short stacking energy: -225.587 Base-Backbone interact. energy: -0.499 local terms energy: -253.142066 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -68.787 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: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -740.964505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.964505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.964505 (E_RNA) where: Base-Base interactions energy: -498.937 where: short stacking energy: -229.531 Base-Backbone interact. energy: -0.936 local terms energy: -241.091304 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -67.592 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: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -650.513688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.513688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.513688 (E_RNA) where: Base-Base interactions energy: -439.881 where: short stacking energy: -198.197 Base-Backbone interact. energy: 1.136 local terms energy: -211.768674 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -48.115 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: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -602.935131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.935131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.935131 (E_RNA) where: Base-Base interactions energy: -397.194 where: short stacking energy: -178.693 Base-Backbone interact. energy: 1.161 local terms energy: -206.902078 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -54.877 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: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -552.484796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.484796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.484796 (E_RNA) where: Base-Base interactions energy: -349.644 where: short stacking energy: -165.617 Base-Backbone interact. energy: 1.299 local terms energy: -204.139545 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -31.573 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: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -448.926876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.926876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.926876 (E_RNA) where: Base-Base interactions energy: -277.958 where: short stacking energy: -134.829 Base-Backbone interact. energy: -0.356 local terms energy: -170.613169 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -31.221 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: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -417.379989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.379989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.379989 (E_RNA) where: Base-Base interactions energy: -246.270 where: short stacking energy: -116.055 Base-Backbone interact. energy: -1.622 local terms energy: -169.487714 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -50.091 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -20.182 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: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -223.564614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.564614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.564614 (E_RNA) where: Base-Base interactions energy: -88.826 where: short stacking energy: -55.237 Base-Backbone interact. energy: 0.914 local terms energy: -135.652852 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: 0.666 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: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -196.675581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.675581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.675581 (E_RNA) where: Base-Base interactions energy: -74.120 where: short stacking energy: -71.215 Base-Backbone interact. energy: -0.189 local terms energy: -122.366031 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: 1.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -787.677836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.677836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.677836 (E_RNA) where: Base-Base interactions energy: -532.646 where: short stacking energy: -248.831 Base-Backbone interact. energy: -0.930 local terms energy: -254.101131 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -39.505 tors. eta vs tors. theta energy: -73.631 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: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -767.421359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.421359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.421359 (E_RNA) where: Base-Base interactions energy: -524.331 where: short stacking energy: -227.566 Base-Backbone interact. energy: -1.558 local terms energy: -241.531789 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -71.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -746.117503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.117503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.117503 (E_RNA) where: Base-Base interactions energy: -520.919 where: short stacking energy: -224.390 Base-Backbone interact. energy: -0.538 local terms energy: -224.660866 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -52.469 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -66.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -644.009522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.009522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.009522 (E_RNA) where: Base-Base interactions energy: -419.672 where: short stacking energy: -187.552 Base-Backbone interact. energy: -1.614 local terms energy: -222.724026 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -53.276 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: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -581.916611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.916611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.916611 (E_RNA) where: Base-Base interactions energy: -381.920 where: short stacking energy: -171.142 Base-Backbone interact. energy: -0.352 local terms energy: -199.644102 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -31.635 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: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -556.057517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.057517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.057517 (E_RNA) where: Base-Base interactions energy: -379.198 where: short stacking energy: -176.687 Base-Backbone interact. energy: 1.458 local terms energy: -178.318086 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -392.686327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.686327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.686327 (E_RNA) where: Base-Base interactions energy: -224.691 where: short stacking energy: -105.416 Base-Backbone interact. energy: -0.488 local terms energy: -167.507395 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -20.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -409.872554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.872554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.872554 (E_RNA) where: Base-Base interactions energy: -237.571 where: short stacking energy: -108.841 Base-Backbone interact. energy: -0.029 local terms energy: -172.272647 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -18.356 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: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -242.082315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.082315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.082315 (E_RNA) where: Base-Base interactions energy: -125.648 where: short stacking energy: -67.927 Base-Backbone interact. energy: 0.114 local terms energy: -116.548521 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: 0.145 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: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -224.674886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.674886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.674886 (E_RNA) where: Base-Base interactions energy: -112.142 where: short stacking energy: -76.976 Base-Backbone interact. energy: -0.746 local terms energy: -111.787450 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -4.503 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: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -797.253934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.253934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.253934 (E_RNA) where: Base-Base interactions energy: -536.102 where: short stacking energy: -233.642 Base-Backbone interact. energy: -0.179 local terms energy: -260.973020 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -51.208 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -72.941 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: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -743.762989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.762989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.762989 (E_RNA) where: Base-Base interactions energy: -504.261 where: short stacking energy: -208.219 Base-Backbone interact. energy: -0.646 local terms energy: -238.856261 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -61.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -730.286610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.286610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.286610 (E_RNA) where: Base-Base interactions energy: -487.795 where: short stacking energy: -219.699 Base-Backbone interact. energy: 1.470 local terms energy: -243.962304 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -36.200 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: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -666.851694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.851694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.851694 (E_RNA) where: Base-Base interactions energy: -450.891 where: short stacking energy: -208.407 Base-Backbone interact. energy: 3.980 local terms energy: -219.940692 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -58.966 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: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -571.070472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.070472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.070472 (E_RNA) where: Base-Base interactions energy: -373.951 where: short stacking energy: -165.228 Base-Backbone interact. energy: -1.956 local terms energy: -195.163407 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -49.388 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: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -595.080351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.080351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.080351 (E_RNA) where: Base-Base interactions energy: -390.336 where: short stacking energy: -183.436 Base-Backbone interact. energy: -0.561 local terms energy: -204.183512 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -53.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -427.182310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.182310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.182310 (E_RNA) where: Base-Base interactions energy: -246.320 where: short stacking energy: -136.940 Base-Backbone interact. energy: -0.050 local terms energy: -180.811522 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -30.454 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: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -413.029724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.029724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.029724 (E_RNA) where: Base-Base interactions energy: -237.373 where: short stacking energy: -125.159 Base-Backbone interact. energy: -0.425 local terms energy: -175.231422 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -220.471866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.471866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.471866 (E_RNA) where: Base-Base interactions energy: -84.001 where: short stacking energy: -37.135 Base-Backbone interact. energy: 0.352 local terms energy: -136.822544 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: 10.282 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: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -221.364810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.364810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.364810 (E_RNA) where: Base-Base interactions energy: -104.213 where: short stacking energy: -55.940 Base-Backbone interact. energy: 0.171 local terms energy: -117.322801 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: 15.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -741.246309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.246309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.246309 (E_RNA) where: Base-Base interactions energy: -499.465 where: short stacking energy: -217.510 Base-Backbone interact. energy: -0.075 local terms energy: -241.705701 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -64.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -786.466333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.466333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.466333 (E_RNA) where: Base-Base interactions energy: -530.132 where: short stacking energy: -228.010 Base-Backbone interact. energy: -0.022 local terms energy: -256.311944 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -33.801 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: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -669.343359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.343359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.343359 (E_RNA) where: Base-Base interactions energy: -457.667 where: short stacking energy: -213.561 Base-Backbone interact. energy: 5.866 local terms energy: -217.542797 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -48.703 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -57.246 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: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -719.522726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.522726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.522726 (E_RNA) where: Base-Base interactions energy: -494.599 where: short stacking energy: -224.509 Base-Backbone interact. energy: -0.337 local terms energy: -224.587167 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -66.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -596.982699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.982699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.982699 (E_RNA) where: Base-Base interactions energy: -398.703 where: short stacking energy: -183.856 Base-Backbone interact. energy: -0.452 local terms energy: -197.827747 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -49.619 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: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -561.577456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.577456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.577456 (E_RNA) where: Base-Base interactions energy: -361.032 where: short stacking energy: -145.610 Base-Backbone interact. energy: -0.236 local terms energy: -200.310354 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -48.539 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -439.221996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.221996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.221996 (E_RNA) where: Base-Base interactions energy: -277.746 where: short stacking energy: -126.801 Base-Backbone interact. energy: -0.523 local terms energy: -160.953646 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -29.806 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: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -390.929332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.929332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.929332 (E_RNA) where: Base-Base interactions energy: -219.553 where: short stacking energy: -120.119 Base-Backbone interact. energy: 1.397 local terms energy: -172.773546 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -25.633 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: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -233.911204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.911204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.911204 (E_RNA) where: Base-Base interactions energy: -104.081 where: short stacking energy: -62.922 Base-Backbone interact. energy: -0.950 local terms energy: -128.879543 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: 3.353 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: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -210.814873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.814873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.814873 (E_RNA) where: Base-Base interactions energy: -95.968 where: short stacking energy: -80.302 Base-Backbone interact. energy: 2.522 local terms energy: -117.368857 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: 2.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -772.394681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.394681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.394681 (E_RNA) where: Base-Base interactions energy: -517.636 where: short stacking energy: -232.615 Base-Backbone interact. energy: -0.092 local terms energy: -254.666852 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -74.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -795.741246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.741246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.741246 (E_RNA) where: Base-Base interactions energy: -542.623 where: short stacking energy: -232.459 Base-Backbone interact. energy: 0.880 local terms energy: -253.998244 where: bonds (distance) C4'-P energy: -54.022 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -49.269 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -73.772 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: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -693.131355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.131355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.131355 (E_RNA) where: Base-Base interactions energy: -461.704 where: short stacking energy: -215.678 Base-Backbone interact. energy: -1.061 local terms energy: -230.366438 where: bonds (distance) C4'-P energy: -48.654 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -64.675 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: 469 Temperature: 1.050000 Total energy: -688.682820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.682820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.682820 (E_RNA) where: Base-Base interactions energy: -461.549 where: short stacking energy: -213.302 Base-Backbone interact. energy: -0.739 local terms energy: -226.395429 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -64.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -656.154596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.154596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.154596 (E_RNA) where: Base-Base interactions energy: -433.692 where: short stacking energy: -207.022 Base-Backbone interact. energy: -1.030 local terms energy: -221.432658 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -60.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -540.938333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.938333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.938333 (E_RNA) where: Base-Base interactions energy: -355.032 where: short stacking energy: -159.341 Base-Backbone interact. energy: 0.964 local terms energy: -186.870286 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -33.227 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: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -444.421401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.421401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.421401 (E_RNA) where: Base-Base interactions energy: -244.942 where: short stacking energy: -126.328 Base-Backbone interact. energy: -1.044 local terms energy: -198.435446 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -338.692547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.692547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.692547 (E_RNA) where: Base-Base interactions energy: -186.035 where: short stacking energy: -111.126 Base-Backbone interact. energy: -1.184 local terms energy: -151.473321 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -22.719 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: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -236.786280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.786280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.786280 (E_RNA) where: Base-Base interactions energy: -105.522 where: short stacking energy: -71.183 Base-Backbone interact. energy: 0.910 local terms energy: -132.174218 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -5.799 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: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -197.529602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.529602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.529602 (E_RNA) where: Base-Base interactions energy: -73.250 where: short stacking energy: -54.568 Base-Backbone interact. energy: -1.300 local terms energy: -122.979664 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: 3.448 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: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -799.633109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.633109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.633109 (E_RNA) where: Base-Base interactions energy: -548.796 where: short stacking energy: -243.466 Base-Backbone interact. energy: -2.408 local terms energy: -248.429101 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -51.111 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -72.805 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: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -758.267263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.267263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.267263 (E_RNA) where: Base-Base interactions energy: -516.819 where: short stacking energy: -235.800 Base-Backbone interact. energy: -0.448 local terms energy: -241.000667 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -70.778 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: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -684.321672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.321672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.321672 (E_RNA) where: Base-Base interactions energy: -464.772 where: short stacking energy: -205.474 Base-Backbone interact. energy: -1.718 local terms energy: -217.831726 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -57.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -711.482244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.482244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.482244 (E_RNA) where: Base-Base interactions energy: -486.409 where: short stacking energy: -236.209 Base-Backbone interact. energy: -0.328 local terms energy: -224.744669 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -71.738 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: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -658.328095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.328095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.328095 (E_RNA) where: Base-Base interactions energy: -426.337 where: short stacking energy: -195.762 Base-Backbone interact. energy: -1.536 local terms energy: -230.455769 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -62.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -508.115997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.115997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.115997 (E_RNA) where: Base-Base interactions energy: -327.637 where: short stacking energy: -149.185 Base-Backbone interact. energy: -0.293 local terms energy: -180.185994 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -32.181 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: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -468.419187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.419187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.419187 (E_RNA) where: Base-Base interactions energy: -282.495 where: short stacking energy: -138.923 Base-Backbone interact. energy: -0.250 local terms energy: -185.674589 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -29.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -317.890158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.890158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.890158 (E_RNA) where: Base-Base interactions energy: -175.553 where: short stacking energy: -112.604 Base-Backbone interact. energy: -0.362 local terms energy: -141.975206 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -15.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -275.913915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.913915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.913915 (E_RNA) where: Base-Base interactions energy: -152.918 where: short stacking energy: -91.991 Base-Backbone interact. energy: 0.176 local terms energy: -123.171754 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -5.733 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: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -228.453802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.453802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.453802 (E_RNA) where: Base-Base interactions energy: -117.932 where: short stacking energy: -66.415 Base-Backbone interact. energy: -1.018 local terms energy: -109.504356 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: 8.410 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: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -794.830728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.830728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.830728 (E_RNA) where: Base-Base interactions energy: -538.477 where: short stacking energy: -227.450 Base-Backbone interact. energy: -0.710 local terms energy: -255.643988 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -53.547 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -74.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -762.483719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.483719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.483719 (E_RNA) where: Base-Base interactions energy: -514.440 where: short stacking energy: -246.783 Base-Backbone interact. energy: -1.885 local terms energy: -246.158518 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -78.418 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: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -676.198961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.198961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.198961 (E_RNA) where: Base-Base interactions energy: -442.823 where: short stacking energy: -192.781 Base-Backbone interact. energy: -2.685 local terms energy: -230.690710 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -56.926 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: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -721.128642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.128642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.128642 (E_RNA) where: Base-Base interactions energy: -483.737 where: short stacking energy: -219.996 Base-Backbone interact. energy: -0.438 local terms energy: -236.953844 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -67.737 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: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -635.974089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.974089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.974089 (E_RNA) where: Base-Base interactions energy: -427.480 where: short stacking energy: -201.823 Base-Backbone interact. energy: -0.407 local terms energy: -208.086972 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -39.570 tors. eta vs tors. theta energy: -57.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -524.219189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.219189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.219189 (E_RNA) where: Base-Base interactions energy: -328.367 where: short stacking energy: -153.015 Base-Backbone interact. energy: -0.476 local terms energy: -195.376724 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -451.058191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.058191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.058191 (E_RNA) where: Base-Base interactions energy: -257.683 where: short stacking energy: -134.804 Base-Backbone interact. energy: -0.043 local terms energy: -193.331921 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -37.528 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: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -348.799970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.799970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.799970 (E_RNA) where: Base-Base interactions energy: -220.901 where: short stacking energy: -106.772 Base-Backbone interact. energy: -0.350 local terms energy: -127.548303 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -14.492 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: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -231.475519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.475519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.475519 (E_RNA) where: Base-Base interactions energy: -82.694 where: short stacking energy: -75.584 Base-Backbone interact. energy: -0.396 local terms energy: -148.384809 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -0.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -204.147643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.147643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.147643 (E_RNA) where: Base-Base interactions energy: -69.417 where: short stacking energy: -64.133 Base-Backbone interact. energy: -0.542 local terms energy: -134.188844 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: 2.273 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: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -768.900611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.900611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.900611 (E_RNA) where: Base-Base interactions energy: -525.739 where: short stacking energy: -237.751 Base-Backbone interact. energy: -0.051 local terms energy: -243.111299 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -68.391 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: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -785.247990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.247990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.247990 (E_RNA) where: Base-Base interactions energy: -534.652 where: short stacking energy: -232.114 Base-Backbone interact. energy: -1.579 local terms energy: -249.017691 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -71.055 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: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -732.540796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.540796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.540796 (E_RNA) where: Base-Base interactions energy: -481.504 where: short stacking energy: -238.716 Base-Backbone interact. energy: -0.283 local terms energy: -250.753964 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -70.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -665.498516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.498516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.498516 (E_RNA) where: Base-Base interactions energy: -448.601 where: short stacking energy: -204.228 Base-Backbone interact. energy: 0.040 local terms energy: -216.937580 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -56.247 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: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -630.401068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.401068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.401068 (E_RNA) where: Base-Base interactions energy: -424.867 where: short stacking energy: -202.357 Base-Backbone interact. energy: -0.425 local terms energy: -205.109252 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -53.813 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: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -541.400640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.400640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.400640 (E_RNA) where: Base-Base interactions energy: -345.774 where: short stacking energy: -186.475 Base-Backbone interact. energy: -1.173 local terms energy: -194.453647 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -41.390 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: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -459.188330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.188330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.188330 (E_RNA) where: Base-Base interactions energy: -277.755 where: short stacking energy: -131.108 Base-Backbone interact. energy: 1.097 local terms energy: -182.530133 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -26.122 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: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -354.093725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.093725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.093725 (E_RNA) where: Base-Base interactions energy: -191.789 where: short stacking energy: -94.480 Base-Backbone interact. energy: -2.471 local terms energy: -159.834151 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -21.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -224.185175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.185175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.185175 (E_RNA) where: Base-Base interactions energy: -95.947 where: short stacking energy: -66.047 Base-Backbone interact. energy: -0.870 local terms energy: -127.368235 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: 5.017 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: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -210.986567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.986567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.986567 (E_RNA) where: Base-Base interactions energy: -76.821 where: short stacking energy: -63.425 Base-Backbone interact. energy: 0.640 local terms energy: -134.805061 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -8.613 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: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -765.388741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.388741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.388741 (E_RNA) where: Base-Base interactions energy: -519.253 where: short stacking energy: -222.052 Base-Backbone interact. energy: -0.729 local terms energy: -245.407069 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -68.072 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: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -775.282678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.282678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.282678 (E_RNA) where: Base-Base interactions energy: -528.500 where: short stacking energy: -216.054 Base-Backbone interact. energy: -0.717 local terms energy: -246.065562 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -52.468 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -66.265 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: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -731.368424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.368424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.368424 (E_RNA) where: Base-Base interactions energy: -489.008 where: short stacking energy: -213.764 Base-Backbone interact. energy: -1.337 local terms energy: -241.023505 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -70.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -660.072998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.072998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.072998 (E_RNA) where: Base-Base interactions energy: -435.135 where: short stacking energy: -201.336 Base-Backbone interact. energy: -1.237 local terms energy: -223.700043 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -59.363 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: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -634.263807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.263807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.263807 (E_RNA) where: Base-Base interactions energy: -420.724 where: short stacking energy: -184.462 Base-Backbone interact. energy: -0.243 local terms energy: -213.296402 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -55.082 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: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -514.450818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.450818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.450818 (E_RNA) where: Base-Base interactions energy: -310.145 where: short stacking energy: -154.645 Base-Backbone interact. energy: -2.767 local terms energy: -201.539236 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -28.767 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: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -464.136305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.136305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.136305 (E_RNA) where: Base-Base interactions energy: -298.833 where: short stacking energy: -142.498 Base-Backbone interact. energy: 0.078 local terms energy: -165.382095 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -263.234152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.234152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.234152 (E_RNA) where: Base-Base interactions energy: -125.395 where: short stacking energy: -79.649 Base-Backbone interact. energy: -2.334 local terms energy: -135.505659 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -11.028 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: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -331.239101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.239101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.239101 (E_RNA) where: Base-Base interactions energy: -187.554 where: short stacking energy: -105.381 Base-Backbone interact. energy: -1.244 local terms energy: -142.440898 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -52.078 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -15.984 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: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -231.376309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.376309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.376309 (E_RNA) where: Base-Base interactions energy: -98.958 where: short stacking energy: -72.114 Base-Backbone interact. energy: -0.634 local terms energy: -131.784295 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -18.270 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: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -782.724148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.724148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.724148 (E_RNA) where: Base-Base interactions energy: -525.454 where: short stacking energy: -231.323 Base-Backbone interact. energy: -0.113 local terms energy: -257.157717 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -52.119 flat angles P-C4'-P energy: -44.626 tors. eta vs tors. theta energy: -70.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -769.118141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.118141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.118141 (E_RNA) where: Base-Base interactions energy: -528.244 where: short stacking energy: -238.681 Base-Backbone interact. energy: 1.825 local terms energy: -242.699096 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -72.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -755.896137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.896137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.896137 (E_RNA) where: Base-Base interactions energy: -504.822 where: short stacking energy: -238.227 Base-Backbone interact. energy: -1.378 local terms energy: -249.696375 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -75.575 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: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -675.051713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.051713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.051713 (E_RNA) where: Base-Base interactions energy: -447.892 where: short stacking energy: -214.864 Base-Backbone interact. energy: -0.628 local terms energy: -226.531393 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -61.188 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: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -622.936774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.936774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.936774 (E_RNA) where: Base-Base interactions energy: -421.960 where: short stacking energy: -172.986 Base-Backbone interact. energy: 1.121 local terms energy: -202.097047 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -46.361 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: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -487.766093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.766093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.766093 (E_RNA) where: Base-Base interactions energy: -310.609 where: short stacking energy: -133.198 Base-Backbone interact. energy: -1.279 local terms energy: -175.877942 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -32.597 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: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -474.708730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.708730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.708730 (E_RNA) where: Base-Base interactions energy: -292.307 where: short stacking energy: -159.159 Base-Backbone interact. energy: -1.207 local terms energy: -181.194721 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -40.703 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: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -261.416922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.416922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.416922 (E_RNA) where: Base-Base interactions energy: -104.457 where: short stacking energy: -74.754 Base-Backbone interact. energy: -0.378 local terms energy: -156.581849 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -9.353 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: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -306.592134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.592134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.592134 (E_RNA) where: Base-Base interactions energy: -182.475 where: short stacking energy: -102.886 Base-Backbone interact. energy: 1.703 local terms energy: -125.819721 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -7.656 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: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -199.657315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.657315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.657315 (E_RNA) where: Base-Base interactions energy: -64.797 where: short stacking energy: -43.437 Base-Backbone interact. energy: 1.459 local terms energy: -136.320018 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: 5.559 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: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -789.974935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.974935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.974935 (E_RNA) where: Base-Base interactions energy: -546.137 where: short stacking energy: -234.713 Base-Backbone interact. energy: 0.012 local terms energy: -243.849950 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -71.915 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: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -756.663394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.663394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.663394 (E_RNA) where: Base-Base interactions energy: -509.546 where: short stacking energy: -227.654 Base-Backbone interact. energy: -0.352 local terms energy: -246.764579 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -71.876 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: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -736.059111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.059111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.059111 (E_RNA) where: Base-Base interactions energy: -496.932 where: short stacking energy: -239.411 Base-Backbone interact. energy: -0.083 local terms energy: -239.044408 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -70.193 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: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -685.281856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.281856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.281856 (E_RNA) where: Base-Base interactions energy: -462.813 where: short stacking energy: -205.053 Base-Backbone interact. energy: -2.660 local terms energy: -219.808784 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -39.391 tors. eta vs tors. theta energy: -60.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -625.589999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.589999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.589999 (E_RNA) where: Base-Base interactions energy: -411.969 where: short stacking energy: -189.932 Base-Backbone interact. energy: -1.862 local terms energy: -211.758967 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -56.550 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: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -504.657378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.657378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.657378 (E_RNA) where: Base-Base interactions energy: -297.038 where: short stacking energy: -139.224 Base-Backbone interact. energy: -0.303 local terms energy: -207.316027 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -414.035362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.035362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.035362 (E_RNA) where: Base-Base interactions energy: -258.651 where: short stacking energy: -124.661 Base-Backbone interact. energy: 0.447 local terms energy: -155.830802 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -15.174 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: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -341.837243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.837243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.837243 (E_RNA) where: Base-Base interactions energy: -176.820 where: short stacking energy: -100.219 Base-Backbone interact. energy: -1.447 local terms energy: -163.570681 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -11.079 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: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -314.444152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.444152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.444152 (E_RNA) where: Base-Base interactions energy: -185.308 where: short stacking energy: -101.691 Base-Backbone interact. energy: 0.284 local terms energy: -129.420073 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -4.214 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: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -204.854093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.854093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.854093 (E_RNA) where: Base-Base interactions energy: -74.184 where: short stacking energy: -65.738 Base-Backbone interact. energy: -0.289 local terms energy: -130.380785 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -4.957 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: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -774.426981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.426981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.426981 (E_RNA) where: Base-Base interactions energy: -517.963 where: short stacking energy: -237.028 Base-Backbone interact. energy: 0.515 local terms energy: -256.978513 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -75.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -777.709553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.709553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.709553 (E_RNA) where: Base-Base interactions energy: -537.533 where: short stacking energy: -237.678 Base-Backbone interact. energy: -0.519 local terms energy: -239.657639 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -70.102 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: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -724.591462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.591462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.591462 (E_RNA) where: Base-Base interactions energy: -485.092 where: short stacking energy: -212.784 Base-Backbone interact. energy: 0.055 local terms energy: -239.555197 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -68.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -670.380763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.380763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.380763 (E_RNA) where: Base-Base interactions energy: -444.439 where: short stacking energy: -198.809 Base-Backbone interact. energy: -0.567 local terms energy: -225.375145 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -60.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -619.557895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.557895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.557895 (E_RNA) where: Base-Base interactions energy: -400.975 where: short stacking energy: -188.714 Base-Backbone interact. energy: -0.701 local terms energy: -217.881930 where: bonds (distance) C4'-P energy: -49.353 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -43.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -494.828201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.828201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.828201 (E_RNA) where: Base-Base interactions energy: -320.574 where: short stacking energy: -159.518 Base-Backbone interact. energy: -1.578 local terms energy: -172.676507 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -27.383 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: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -412.906510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.906510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.906510 (E_RNA) where: Base-Base interactions energy: -236.605 where: short stacking energy: -117.150 Base-Backbone interact. energy: -1.815 local terms energy: -174.485885 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -25.285 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: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -347.779746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.779746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.779746 (E_RNA) where: Base-Base interactions energy: -190.336 where: short stacking energy: -90.234 Base-Backbone interact. energy: -0.537 local terms energy: -156.906809 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -12.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -293.590054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.590054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.590054 (E_RNA) where: Base-Base interactions energy: -168.521 where: short stacking energy: -88.966 Base-Backbone interact. energy: 0.531 local terms energy: -125.600327 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: 0.276 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: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -202.180615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.180615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.180615 (E_RNA) where: Base-Base interactions energy: -68.273 where: short stacking energy: -49.706 Base-Backbone interact. energy: 0.842 local terms energy: -134.750042 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -2.079 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: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -759.443472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.443472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.443472 (E_RNA) where: Base-Base interactions energy: -501.546 where: short stacking energy: -229.708 Base-Backbone interact. energy: -1.399 local terms energy: -256.498527 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -72.956 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: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -785.946080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.946080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.946080 (E_RNA) where: Base-Base interactions energy: -547.231 where: short stacking energy: -218.281 Base-Backbone interact. energy: -0.168 local terms energy: -238.547438 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -71.918 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: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -728.675741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.675741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.675741 (E_RNA) where: Base-Base interactions energy: -489.254 where: short stacking energy: -230.061 Base-Backbone interact. energy: -0.766 local terms energy: -238.655322 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -71.194 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: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -647.863401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.863401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.863401 (E_RNA) where: Base-Base interactions energy: -426.132 where: short stacking energy: -198.327 Base-Backbone interact. energy: -0.365 local terms energy: -221.365805 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -57.774 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: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -684.463523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.463523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.463523 (E_RNA) where: Base-Base interactions energy: -460.324 where: short stacking energy: -211.835 Base-Backbone interact. energy: -0.739 local terms energy: -223.400548 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -61.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -525.686060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.686060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.686060 (E_RNA) where: Base-Base interactions energy: -332.757 where: short stacking energy: -155.554 Base-Backbone interact. energy: -1.256 local terms energy: -191.672994 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -36.537 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: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -415.701829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.701829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.701829 (E_RNA) where: Base-Base interactions energy: -230.434 where: short stacking energy: -116.834 Base-Backbone interact. energy: -0.265 local terms energy: -185.002280 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -369.735467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.735467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.735467 (E_RNA) where: Base-Base interactions energy: -208.583 where: short stacking energy: -93.393 Base-Backbone interact. energy: -0.615 local terms energy: -160.537683 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -16.813 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: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -324.642132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.642132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.642132 (E_RNA) where: Base-Base interactions energy: -172.463 where: short stacking energy: -114.166 Base-Backbone interact. energy: -2.308 local terms energy: -149.871052 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -20.908 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: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -218.632624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.632624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.632624 (E_RNA) where: Base-Base interactions energy: -105.822 where: short stacking energy: -63.232 Base-Backbone interact. energy: 5.727 local terms energy: -118.536725 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -15.401 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: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -776.535673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.535673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.535673 (E_RNA) where: Base-Base interactions energy: -513.756 where: short stacking energy: -231.855 Base-Backbone interact. energy: -1.042 local terms energy: -261.737845 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -54.044 flat angles P-C4'-P energy: -40.536 tors. eta vs tors. theta energy: -68.281 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: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -792.433612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.433612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.433612 (E_RNA) where: Base-Base interactions energy: -533.483 where: short stacking energy: -237.921 Base-Backbone interact. energy: -0.656 local terms energy: -258.293906 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -77.192 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: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -737.656573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.656573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.656573 (E_RNA) where: Base-Base interactions energy: -497.312 where: short stacking energy: -231.078 Base-Backbone interact. energy: -0.057 local terms energy: -240.288270 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -57.102 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -70.322 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: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -670.186106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.186106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.186106 (E_RNA) where: Base-Base interactions energy: -445.664 where: short stacking energy: -203.842 Base-Backbone interact. energy: -1.758 local terms energy: -222.764382 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -58.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -625.966012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.966012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.966012 (E_RNA) where: Base-Base interactions energy: -406.228 where: short stacking energy: -186.630 Base-Backbone interact. energy: -0.442 local terms energy: -219.295848 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -54.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -502.961312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.961312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.961312 (E_RNA) where: Base-Base interactions energy: -310.664 where: short stacking energy: -150.467 Base-Backbone interact. energy: -1.552 local terms energy: -190.745067 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -36.596 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: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -439.084951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.084951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.084951 (E_RNA) where: Base-Base interactions energy: -246.614 where: short stacking energy: -124.765 Base-Backbone interact. energy: 0.045 local terms energy: -192.515591 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -29.813 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: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -329.322467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.322467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.322467 (E_RNA) where: Base-Base interactions energy: -189.852 where: short stacking energy: -94.209 Base-Backbone interact. energy: 2.851 local terms energy: -142.322291 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -7.525 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: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -304.471144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.471144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.471144 (E_RNA) where: Base-Base interactions energy: -151.525 where: short stacking energy: -102.629 Base-Backbone interact. energy: 4.929 local terms energy: -157.874930 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -22.436 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: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -221.663938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.663938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.663938 (E_RNA) where: Base-Base interactions energy: -90.778 where: short stacking energy: -83.257 Base-Backbone interact. energy: -0.610 local terms energy: -130.275279 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -11.577 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: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -786.396266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.396266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.396266 (E_RNA) where: Base-Base interactions energy: -539.291 where: short stacking energy: -238.384 Base-Backbone interact. energy: -0.429 local terms energy: -246.676324 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -72.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -772.115720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.115720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.115720 (E_RNA) where: Base-Base interactions energy: -519.367 where: short stacking energy: -237.246 Base-Backbone interact. energy: -1.415 local terms energy: -251.334251 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -40.302 tors. eta vs tors. theta energy: -72.595 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: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -747.581827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.581827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.581827 (E_RNA) where: Base-Base interactions energy: -506.678 where: short stacking energy: -248.661 Base-Backbone interact. energy: -1.495 local terms energy: -239.408308 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -72.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -682.248763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.248763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.248763 (E_RNA) where: Base-Base interactions energy: -459.935 where: short stacking energy: -213.229 Base-Backbone interact. energy: -0.729 local terms energy: -221.585003 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -31.335 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: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -626.621618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.621618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.621618 (E_RNA) where: Base-Base interactions energy: -420.734 where: short stacking energy: -187.258 Base-Backbone interact. energy: -1.155 local terms energy: -204.733266 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -51.384 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: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -515.007510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.007510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.007510 (E_RNA) where: Base-Base interactions energy: -326.269 where: short stacking energy: -141.518 Base-Backbone interact. energy: 2.147 local terms energy: -190.885025 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -32.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -455.227314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.227314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.227314 (E_RNA) where: Base-Base interactions energy: -270.333 where: short stacking energy: -133.700 Base-Backbone interact. energy: -1.099 local terms energy: -183.794734 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -32.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -358.379969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.379969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.379969 (E_RNA) where: Base-Base interactions energy: -213.794 where: short stacking energy: -122.859 Base-Backbone interact. energy: 2.377 local terms energy: -146.962917 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -17.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -303.565403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.565403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.565403 (E_RNA) where: Base-Base interactions energy: -165.260 where: short stacking energy: -96.971 Base-Backbone interact. energy: -1.256 local terms energy: -137.049692 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -9.844 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: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -207.870428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.870428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.870428 (E_RNA) where: Base-Base interactions energy: -91.494 where: short stacking energy: -70.010 Base-Backbone interact. energy: 1.474 local terms energy: -117.850079 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: 5.319 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: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -795.486858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.486858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.486858 (E_RNA) where: Base-Base interactions energy: -535.025 where: short stacking energy: -236.899 Base-Backbone interact. energy: 2.432 local terms energy: -262.893578 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -57.918 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -78.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -756.059703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.059703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.059703 (E_RNA) where: Base-Base interactions energy: -505.956 where: short stacking energy: -229.128 Base-Backbone interact. energy: -0.599 local terms energy: -249.504249 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -69.723 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: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -735.586052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.586052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.586052 (E_RNA) where: Base-Base interactions energy: -501.839 where: short stacking energy: -230.394 Base-Backbone interact. energy: -0.025 local terms energy: -233.721688 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -68.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -678.172500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.172500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.172500 (E_RNA) where: Base-Base interactions energy: -452.696 where: short stacking energy: -209.738 Base-Backbone interact. energy: -1.706 local terms energy: -223.770638 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -60.566 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: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -632.723269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.723269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.723269 (E_RNA) where: Base-Base interactions energy: -411.247 where: short stacking energy: -180.610 Base-Backbone interact. energy: 0.627 local terms energy: -222.103378 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -52.252 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: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -559.172677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.172677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.172677 (E_RNA) where: Base-Base interactions energy: -364.215 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.105 local terms energy: -194.853446 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -16.815 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: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -438.426466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.426466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.426466 (E_RNA) where: Base-Base interactions energy: -271.275 where: short stacking energy: -125.223 Base-Backbone interact. energy: 0.311 local terms energy: -167.461849 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -31.973 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: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -334.582225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.582225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.582225 (E_RNA) where: Base-Base interactions energy: -186.697 where: short stacking energy: -104.565 Base-Backbone interact. energy: -1.841 local terms energy: -146.043972 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -17.118 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: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -300.575298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.575298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.575298 (E_RNA) where: Base-Base interactions energy: -167.615 where: short stacking energy: -108.245 Base-Backbone interact. energy: 0.009 local terms energy: -132.969775 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -11.950 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: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -210.275534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.275534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.275534 (E_RNA) where: Base-Base interactions energy: -81.993 where: short stacking energy: -81.737 Base-Backbone interact. energy: -0.531 local terms energy: -127.751878 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: 0.418 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: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -784.913696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.913696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.913696 (E_RNA) where: Base-Base interactions energy: -535.522 where: short stacking energy: -248.300 Base-Backbone interact. energy: -1.058 local terms energy: -248.334242 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -72.474 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: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -753.054268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.054268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.054268 (E_RNA) where: Base-Base interactions energy: -516.615 where: short stacking energy: -225.083 Base-Backbone interact. energy: 0.544 local terms energy: -236.983632 where: bonds (distance) C4'-P energy: -46.674 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -65.559 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: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -731.423816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.423816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.423816 (E_RNA) where: Base-Base interactions energy: -499.780 where: short stacking energy: -233.580 Base-Backbone interact. energy: -0.112 local terms energy: -231.532234 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -65.813 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: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -671.576429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.576429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.576429 (E_RNA) where: Base-Base interactions energy: -449.160 where: short stacking energy: -198.573 Base-Backbone interact. energy: 0.027 local terms energy: -222.442753 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -56.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -662.498018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.498018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.498018 (E_RNA) where: Base-Base interactions energy: -440.454 where: short stacking energy: -195.479 Base-Backbone interact. energy: 2.027 local terms energy: -224.070949 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -61.557 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: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -598.817932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.817932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.817932 (E_RNA) where: Base-Base interactions energy: -390.609 where: short stacking energy: -185.798 Base-Backbone interact. energy: -0.241 local terms energy: -207.967975 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -55.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -433.459625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.459625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.459625 (E_RNA) where: Base-Base interactions energy: -259.808 where: short stacking energy: -134.160 Base-Backbone interact. energy: -2.774 local terms energy: -170.877172 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -29.339 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: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -295.743432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.743432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.743432 (E_RNA) where: Base-Base interactions energy: -144.620 where: short stacking energy: -87.331 Base-Backbone interact. energy: -0.670 local terms energy: -150.453415 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -16.685 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: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -318.575260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.575260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.575260 (E_RNA) where: Base-Base interactions energy: -170.077 where: short stacking energy: -77.519 Base-Backbone interact. energy: -1.545 local terms energy: -146.953210 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -28.206 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: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -230.129872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.129872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.129872 (E_RNA) where: Base-Base interactions energy: -106.727 where: short stacking energy: -79.402 Base-Backbone interact. energy: 2.223 local terms energy: -125.625366 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: 2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -798.283022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.283022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.283022 (E_RNA) where: Base-Base interactions energy: -539.716 where: short stacking energy: -256.392 Base-Backbone interact. energy: -1.161 local terms energy: -257.405944 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -40.851 tors. eta vs tors. theta energy: -77.311 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: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -746.958977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.958977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.958977 (E_RNA) where: Base-Base interactions energy: -512.220 where: short stacking energy: -211.588 Base-Backbone interact. energy: -1.639 local terms energy: -233.099956 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -64.229 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: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -668.224811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.224811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.224811 (E_RNA) where: Base-Base interactions energy: -444.894 where: short stacking energy: -199.212 Base-Backbone interact. energy: -0.658 local terms energy: -222.672575 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -57.941 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: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -719.916115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.916115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.916115 (E_RNA) where: Base-Base interactions energy: -492.402 where: short stacking energy: -227.901 Base-Backbone interact. energy: -0.036 local terms energy: -227.477836 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -62.671 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: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -648.470015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.470015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.470015 (E_RNA) where: Base-Base interactions energy: -435.924 where: short stacking energy: -207.785 Base-Backbone interact. energy: 3.484 local terms energy: -216.030059 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -53.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -586.365971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.365971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.365971 (E_RNA) where: Base-Base interactions energy: -392.950 where: short stacking energy: -195.039 Base-Backbone interact. energy: 3.372 local terms energy: -196.787645 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -52.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -431.274590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.274590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.274590 (E_RNA) where: Base-Base interactions energy: -268.172 where: short stacking energy: -127.655 Base-Backbone interact. energy: -0.769 local terms energy: -162.333825 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -269.011388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.011388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.011388 (E_RNA) where: Base-Base interactions energy: -139.133 where: short stacking energy: -87.680 Base-Backbone interact. energy: 2.285 local terms energy: -132.162464 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -4.910 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: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -317.931189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.931189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.931189 (E_RNA) where: Base-Base interactions energy: -175.542 where: short stacking energy: -88.001 Base-Backbone interact. energy: -0.332 local terms energy: -142.057720 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -5.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -195.907517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.907517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.907517 (E_RNA) where: Base-Base interactions energy: -65.764 where: short stacking energy: -64.252 Base-Backbone interact. energy: 1.443 local terms energy: -131.586260 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -36.441 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -30.681 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: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -785.973418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.973418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.973418 (E_RNA) where: Base-Base interactions energy: -522.287 where: short stacking energy: -242.936 Base-Backbone interact. energy: -0.605 local terms energy: -263.081518 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -54.705 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -75.126 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: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -696.558846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.558846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.558846 (E_RNA) where: Base-Base interactions energy: -473.986 where: short stacking energy: -198.230 Base-Backbone interact. energy: -0.959 local terms energy: -221.613079 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -56.721 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: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -753.102118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.102118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.102118 (E_RNA) where: Base-Base interactions energy: -509.530 where: short stacking energy: -229.373 Base-Backbone interact. energy: -0.817 local terms energy: -242.755161 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -71.573 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: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -716.758405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.758405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.758405 (E_RNA) where: Base-Base interactions energy: -489.489 where: short stacking energy: -231.836 Base-Backbone interact. energy: -0.215 local terms energy: -227.053625 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -39.145 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -65.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -643.680712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.680712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.680712 (E_RNA) where: Base-Base interactions energy: -424.007 where: short stacking energy: -199.452 Base-Backbone interact. energy: -0.102 local terms energy: -219.572388 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -63.582 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: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -551.048533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.048533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.048533 (E_RNA) where: Base-Base interactions energy: -348.427 where: short stacking energy: -172.016 Base-Backbone interact. energy: -0.812 local terms energy: -201.809865 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -47.882 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: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -421.733169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.733169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.733169 (E_RNA) where: Base-Base interactions energy: -250.018 where: short stacking energy: -100.439 Base-Backbone interact. energy: -1.886 local terms energy: -169.829271 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -11.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -237.677167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.677167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.677167 (E_RNA) where: Base-Base interactions energy: -98.160 where: short stacking energy: -86.363 Base-Backbone interact. energy: 2.671 local terms energy: -142.188888 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -8.329 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: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -268.284742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.284742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.284742 (E_RNA) where: Base-Base interactions energy: -129.480 where: short stacking energy: -84.312 Base-Backbone interact. energy: -0.710 local terms energy: -138.094509 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -6.229 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: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -201.601424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.601424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.601424 (E_RNA) where: Base-Base interactions energy: -65.113 where: short stacking energy: -60.386 Base-Backbone interact. energy: -0.217 local terms energy: -136.271425 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: 3.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -798.142416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.142416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.142416 (E_RNA) where: Base-Base interactions energy: -542.125 where: short stacking energy: -242.109 Base-Backbone interact. energy: -1.617 local terms energy: -254.400977 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -73.958 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: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -735.330814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.330814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.330814 (E_RNA) where: Base-Base interactions energy: -491.742 where: short stacking energy: -225.004 Base-Backbone interact. energy: -1.279 local terms energy: -242.310369 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -58.261 flat angles P-C4'-P energy: -32.125 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: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -741.997347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.997347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.997347 (E_RNA) where: Base-Base interactions energy: -509.887 where: short stacking energy: -242.559 Base-Backbone interact. energy: -1.166 local terms energy: -230.945136 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -77.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -729.762133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.762133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.762133 (E_RNA) where: Base-Base interactions energy: -491.392 where: short stacking energy: -229.519 Base-Backbone interact. energy: -0.121 local terms energy: -238.248430 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -52.484 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -72.759 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: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -589.432631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.432631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.432631 (E_RNA) where: Base-Base interactions energy: -372.891 where: short stacking energy: -172.076 Base-Backbone interact. energy: -1.007 local terms energy: -215.535247 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -50.379 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: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -542.009026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.009026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.009026 (E_RNA) where: Base-Base interactions energy: -329.694 where: short stacking energy: -172.862 Base-Backbone interact. energy: -0.131 local terms energy: -212.183800 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -48.405 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -46.490 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: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -435.193258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.193258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.193258 (E_RNA) where: Base-Base interactions energy: -265.491 where: short stacking energy: -130.814 Base-Backbone interact. energy: 3.057 local terms energy: -172.759251 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -28.841 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: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -237.488999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.488999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.488999 (E_RNA) where: Base-Base interactions energy: -104.534 where: short stacking energy: -90.513 Base-Backbone interact. energy: 2.462 local terms energy: -135.417802 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -10.624 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: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -305.932990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.932990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.932990 (E_RNA) where: Base-Base interactions energy: -168.885 where: short stacking energy: -84.699 Base-Backbone interact. energy: -1.967 local terms energy: -135.081722 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -11.758 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: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -219.583049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.583049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.583049 (E_RNA) where: Base-Base interactions energy: -101.481 where: short stacking energy: -76.407 Base-Backbone interact. energy: 0.618 local terms energy: -118.720244 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: 0.843 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: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -793.515379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.515379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.515379 (E_RNA) where: Base-Base interactions energy: -543.717 where: short stacking energy: -238.190 Base-Backbone interact. energy: -0.354 local terms energy: -249.443724 where: bonds (distance) C4'-P energy: -51.452 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -70.025 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: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -749.553776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.553776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.553776 (E_RNA) where: Base-Base interactions energy: -506.496 where: short stacking energy: -247.364 Base-Backbone interact. energy: -1.796 local terms energy: -241.261754 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -77.160 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: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -724.592171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.592171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.592171 (E_RNA) where: Base-Base interactions energy: -484.885 where: short stacking energy: -215.874 Base-Backbone interact. energy: -2.510 local terms energy: -237.196860 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -61.117 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: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -702.771173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.771173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.771173 (E_RNA) where: Base-Base interactions energy: -471.945 where: short stacking energy: -198.232 Base-Backbone interact. energy: -1.344 local terms energy: -229.482748 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -53.868 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -64.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -608.504507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.504507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.504507 (E_RNA) where: Base-Base interactions energy: -403.447 where: short stacking energy: -183.302 Base-Backbone interact. energy: 1.286 local terms energy: -206.343334 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -37.541 tors. eta vs tors. theta energy: -43.936 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: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -568.107396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.107396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.107396 (E_RNA) where: Base-Base interactions energy: -367.777 where: short stacking energy: -178.686 Base-Backbone interact. energy: -0.875 local terms energy: -199.454801 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -50.038 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: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -458.072359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.072359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.072359 (E_RNA) where: Base-Base interactions energy: -262.237 where: short stacking energy: -142.242 Base-Backbone interact. energy: -0.744 local terms energy: -195.091922 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -35.953 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: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -302.850685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.850685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.850685 (E_RNA) where: Base-Base interactions energy: -167.094 where: short stacking energy: -83.630 Base-Backbone interact. energy: 0.271 local terms energy: -136.026755 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -10.072 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: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -226.323896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.323896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.323896 (E_RNA) where: Base-Base interactions energy: -85.043 where: short stacking energy: -68.238 Base-Backbone interact. energy: -0.666 local terms energy: -140.615319 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -6.886 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: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -199.856279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.856279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.856279 (E_RNA) where: Base-Base interactions energy: -65.421 where: short stacking energy: -59.284 Base-Backbone interact. energy: 1.669 local terms energy: -136.103975 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -0.693 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: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -779.507456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.507456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.507456 (E_RNA) where: Base-Base interactions energy: -520.260 where: short stacking energy: -251.970 Base-Backbone interact. energy: -0.690 local terms energy: -258.556611 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -79.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -762.432793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.432793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.432793 (E_RNA) where: Base-Base interactions energy: -519.957 where: short stacking energy: -229.969 Base-Backbone interact. energy: -0.167 local terms energy: -242.309080 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -72.179 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: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -701.513424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.513424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.513424 (E_RNA) where: Base-Base interactions energy: -466.812 where: short stacking energy: -212.035 Base-Backbone interact. energy: -2.334 local terms energy: -232.367480 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -63.741 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: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -689.222439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.222439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.222439 (E_RNA) where: Base-Base interactions energy: -465.335 where: short stacking energy: -189.354 Base-Backbone interact. energy: -0.567 local terms energy: -223.319837 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -60.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -575.911169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.911169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.911169 (E_RNA) where: Base-Base interactions energy: -376.481 where: short stacking energy: -172.177 Base-Backbone interact. energy: -1.420 local terms energy: -198.010036 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -41.440 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: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -550.957114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.957114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.957114 (E_RNA) where: Base-Base interactions energy: -351.208 where: short stacking energy: -174.572 Base-Backbone interact. energy: -1.014 local terms energy: -198.735384 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -51.308 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: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -476.519930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.519930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.519930 (E_RNA) where: Base-Base interactions energy: -303.919 where: short stacking energy: -148.617 Base-Backbone interact. energy: -0.967 local terms energy: -171.633903 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -27.922 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: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -318.463385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.463385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.463385 (E_RNA) where: Base-Base interactions energy: -178.295 where: short stacking energy: -79.072 Base-Backbone interact. energy: -0.246 local terms energy: -139.922174 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -19.849 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: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -214.814311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.814311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.814311 (E_RNA) where: Base-Base interactions energy: -86.352 where: short stacking energy: -80.820 Base-Backbone interact. energy: -1.127 local terms energy: -127.335654 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -6.064 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: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -200.397362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.397362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.397362 (E_RNA) where: Base-Base interactions energy: -65.332 where: short stacking energy: -63.718 Base-Backbone interact. energy: -0.379 local terms energy: -134.685634 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: 5.136 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: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -782.262948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.262948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.262948 (E_RNA) where: Base-Base interactions energy: -530.434 where: short stacking energy: -261.950 Base-Backbone interact. energy: -0.859 local terms energy: -250.969675 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -50.826 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -74.983 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: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -758.140397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.140397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.140397 (E_RNA) where: Base-Base interactions energy: -520.303 where: short stacking energy: -236.474 Base-Backbone interact. energy: -1.613 local terms energy: -236.224403 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -67.304 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: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -697.332731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.332731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.332731 (E_RNA) where: Base-Base interactions energy: -472.927 where: short stacking energy: -213.365 Base-Backbone interact. energy: -2.032 local terms energy: -222.373241 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -61.282 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: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -700.933945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.933945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.933945 (E_RNA) where: Base-Base interactions energy: -464.775 where: short stacking energy: -188.836 Base-Backbone interact. energy: -0.685 local terms energy: -235.474667 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -59.079 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: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -614.262890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.262890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.262890 (E_RNA) where: Base-Base interactions energy: -412.539 where: short stacking energy: -196.004 Base-Backbone interact. energy: -2.448 local terms energy: -199.275278 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -46.409 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: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -559.029656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.029656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.029656 (E_RNA) where: Base-Base interactions energy: -363.332 where: short stacking energy: -172.992 Base-Backbone interact. energy: -0.448 local terms energy: -195.249725 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -47.227 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: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -457.166400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.166400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.166400 (E_RNA) where: Base-Base interactions energy: -267.748 where: short stacking energy: -129.584 Base-Backbone interact. energy: -1.099 local terms energy: -188.319669 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -323.913679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.913679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.913679 (E_RNA) where: Base-Base interactions energy: -169.519 where: short stacking energy: -98.518 Base-Backbone interact. energy: -1.089 local terms energy: -153.305014 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -12.465 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: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -204.921987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.921987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.921987 (E_RNA) where: Base-Base interactions energy: -86.253 where: short stacking energy: -75.316 Base-Backbone interact. energy: -1.001 local terms energy: -117.667992 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: 4.574 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: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -197.177910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.177910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.177910 (E_RNA) where: Base-Base interactions energy: -83.291 where: short stacking energy: -60.936 Base-Backbone interact. energy: -0.392 local terms energy: -113.495433 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: 1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -772.861966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.861966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.861966 (E_RNA) where: Base-Base interactions energy: -525.679 where: short stacking energy: -235.622 Base-Backbone interact. energy: -1.785 local terms energy: -245.398048 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -75.059 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: 488 Temperature: 0.950000 Total energy: -772.320425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.320425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.320425 (E_RNA) where: Base-Base interactions energy: -515.209 where: short stacking energy: -250.500 Base-Backbone interact. energy: 0.054 local terms energy: -257.165293 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -75.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -701.945746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.945746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.945746 (E_RNA) where: Base-Base interactions energy: -476.752 where: short stacking energy: -213.885 Base-Backbone interact. energy: -0.818 local terms energy: -224.375336 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -62.153 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: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -694.002787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.002787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.002787 (E_RNA) where: Base-Base interactions energy: -483.541 where: short stacking energy: -203.434 Base-Backbone interact. energy: -0.924 local terms energy: -209.537776 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -58.997 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: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -618.869150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.869150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.869150 (E_RNA) where: Base-Base interactions energy: -412.213 where: short stacking energy: -191.807 Base-Backbone interact. energy: -2.296 local terms energy: -204.360738 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -56.683 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: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -546.254788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.254788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.254788 (E_RNA) where: Base-Base interactions energy: -337.528 where: short stacking energy: -177.540 Base-Backbone interact. energy: 0.497 local terms energy: -209.223853 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -55.305 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: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -454.526476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.526476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.526476 (E_RNA) where: Base-Base interactions energy: -257.071 where: short stacking energy: -135.837 Base-Backbone interact. energy: -1.690 local terms energy: -195.765494 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -31.716 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: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -329.224693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.224693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.224693 (E_RNA) where: Base-Base interactions energy: -180.708 where: short stacking energy: -108.122 Base-Backbone interact. energy: -0.905 local terms energy: -147.611666 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -14.331 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: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -198.409724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.409724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.409724 (E_RNA) where: Base-Base interactions energy: -71.393 where: short stacking energy: -63.349 Base-Backbone interact. energy: 3.798 local terms energy: -130.815102 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -2.534 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: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -181.594166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.594166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.594166 (E_RNA) where: Base-Base interactions energy: -65.289 where: short stacking energy: -63.052 Base-Backbone interact. energy: -0.369 local terms energy: -115.935366 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -23.331 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: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -794.990264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.990264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.990264 (E_RNA) where: Base-Base interactions energy: -534.476 where: short stacking energy: -253.401 Base-Backbone interact. energy: -1.542 local terms energy: -258.971575 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -41.561 tors. eta vs tors. theta energy: -73.230 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: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -746.483497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.483497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.483497 (E_RNA) where: Base-Base interactions energy: -494.700 where: short stacking energy: -247.932 Base-Backbone interact. energy: -0.268 local terms energy: -251.515241 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -77.140 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: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -716.194378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.194378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.194378 (E_RNA) where: Base-Base interactions energy: -491.975 where: short stacking energy: -220.035 Base-Backbone interact. energy: -2.326 local terms energy: -221.893030 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -58.798 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: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -685.737319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.737319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.737319 (E_RNA) where: Base-Base interactions energy: -478.759 where: short stacking energy: -192.976 Base-Backbone interact. energy: -1.433 local terms energy: -205.545254 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -591.753910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.753910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.753910 (E_RNA) where: Base-Base interactions energy: -391.312 where: short stacking energy: -172.617 Base-Backbone interact. energy: -1.159 local terms energy: -199.283248 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -52.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -592.134546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.134546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.134546 (E_RNA) where: Base-Base interactions energy: -384.205 where: short stacking energy: -191.101 Base-Backbone interact. energy: -0.488 local terms energy: -207.441878 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -63.275 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: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -474.175565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.175565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.175565 (E_RNA) where: Base-Base interactions energy: -287.227 where: short stacking energy: -151.128 Base-Backbone interact. energy: -0.963 local terms energy: -185.986029 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -37.017 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: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -316.108027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.108027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.108027 (E_RNA) where: Base-Base interactions energy: -165.702 where: short stacking energy: -107.442 Base-Backbone interact. energy: 3.899 local terms energy: -154.304776 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -18.661 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: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -223.729650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.729650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.729650 (E_RNA) where: Base-Base interactions energy: -95.549 where: short stacking energy: -56.313 Base-Backbone interact. energy: -0.374 local terms energy: -127.806165 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: 5.490 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: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -191.610441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.610441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.610441 (E_RNA) where: Base-Base interactions energy: -67.360 where: short stacking energy: -57.680 Base-Backbone interact. energy: -0.645 local terms energy: -123.605543 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: 8.848 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: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -787.444914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.444914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.444914 (E_RNA) where: Base-Base interactions energy: -528.663 where: short stacking energy: -232.323 Base-Backbone interact. energy: -1.011 local terms energy: -257.771221 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -75.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -738.698293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.698293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.698293 (E_RNA) where: Base-Base interactions energy: -492.572 where: short stacking energy: -240.512 Base-Backbone interact. energy: 0.544 local terms energy: -246.669795 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -79.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -723.977776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.977776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.977776 (E_RNA) where: Base-Base interactions energy: -486.126 where: short stacking energy: -226.174 Base-Backbone interact. energy: -0.618 local terms energy: -237.233344 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -68.125 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: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -701.232863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.232863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.232863 (E_RNA) where: Base-Base interactions energy: -482.926 where: short stacking energy: -211.125 Base-Backbone interact. energy: -0.895 local terms energy: -217.411848 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -60.070 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: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -598.542062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.542062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.542062 (E_RNA) where: Base-Base interactions energy: -387.914 where: short stacking energy: -180.585 Base-Backbone interact. energy: -2.118 local terms energy: -208.509749 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -44.995 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: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -570.520910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.520910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.520910 (E_RNA) where: Base-Base interactions energy: -348.752 where: short stacking energy: -181.213 Base-Backbone interact. energy: -0.570 local terms energy: -221.199720 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -40.026 tors. eta vs tors. theta energy: -56.534 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: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -466.636611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.636611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.636611 (E_RNA) where: Base-Base interactions energy: -272.456 where: short stacking energy: -142.901 Base-Backbone interact. energy: -0.604 local terms energy: -193.576389 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -32.796 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: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -317.689133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.689133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.689133 (E_RNA) where: Base-Base interactions energy: -159.407 where: short stacking energy: -97.011 Base-Backbone interact. energy: -0.588 local terms energy: -157.694167 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -14.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -215.462731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.462731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.462731 (E_RNA) where: Base-Base interactions energy: -78.653 where: short stacking energy: -64.078 Base-Backbone interact. energy: -1.337 local terms energy: -135.472660 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: 5.530 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: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -213.904581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.904581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.904581 (E_RNA) where: Base-Base interactions energy: -83.581 where: short stacking energy: -63.643 Base-Backbone interact. energy: 1.767 local terms energy: -132.090897 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: 2.040 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: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -794.912692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.912692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.912692 (E_RNA) where: Base-Base interactions energy: -538.418 where: short stacking energy: -246.111 Base-Backbone interact. energy: -1.065 local terms energy: -255.429675 where: bonds (distance) C4'-P energy: -53.436 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -72.897 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: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -753.277661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.277661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.277661 (E_RNA) where: Base-Base interactions energy: -511.988 where: short stacking energy: -248.626 Base-Backbone interact. energy: -1.181 local terms energy: -240.108326 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -41.359 tors. eta vs tors. theta energy: -75.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -726.996451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.996451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.996451 (E_RNA) where: Base-Base interactions energy: -487.935 where: short stacking energy: -215.818 Base-Backbone interact. energy: -1.452 local terms energy: -237.609403 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -52.457 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -65.678 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: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -726.604641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.604641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.604641 (E_RNA) where: Base-Base interactions energy: -497.437 where: short stacking energy: -226.002 Base-Backbone interact. energy: 0.575 local terms energy: -229.742987 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -63.236 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: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -597.916172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.916172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.916172 (E_RNA) where: Base-Base interactions energy: -401.576 where: short stacking energy: -183.223 Base-Backbone interact. energy: -2.128 local terms energy: -194.212611 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -570.580976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.580976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.580976 (E_RNA) where: Base-Base interactions energy: -364.606 where: short stacking energy: -189.074 Base-Backbone interact. energy: -0.983 local terms energy: -204.992030 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -51.344 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: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -474.111874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.111874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.111874 (E_RNA) where: Base-Base interactions energy: -282.227 where: short stacking energy: -142.490 Base-Backbone interact. energy: -0.842 local terms energy: -191.042744 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -47.395 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -315.067344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.067344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.067344 (E_RNA) where: Base-Base interactions energy: -160.367 where: short stacking energy: -82.237 Base-Backbone interact. energy: -0.195 local terms energy: -154.505430 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -9.072 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: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -263.655234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.655234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.655234 (E_RNA) where: Base-Base interactions energy: -118.588 where: short stacking energy: -85.807 Base-Backbone interact. energy: -0.792 local terms energy: -144.275261 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -3.086 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: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -201.919074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.919074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.919074 (E_RNA) where: Base-Base interactions energy: -73.334 where: short stacking energy: -65.910 Base-Backbone interact. energy: -1.795 local terms energy: -126.789815 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: 0.813 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: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -761.495013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.495013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.495013 (E_RNA) where: Base-Base interactions energy: -505.944 where: short stacking energy: -249.568 Base-Backbone interact. energy: -2.307 local terms energy: -253.244164 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -77.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -784.357356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.357356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.357356 (E_RNA) where: Base-Base interactions energy: -540.308 where: short stacking energy: -240.590 Base-Backbone interact. energy: -0.846 local terms energy: -243.203252 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -74.327 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: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -719.550848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.550848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.550848 (E_RNA) where: Base-Base interactions energy: -480.412 where: short stacking energy: -211.982 Base-Backbone interact. energy: -1.453 local terms energy: -237.685859 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -68.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -718.676092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.676092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.676092 (E_RNA) where: Base-Base interactions energy: -476.462 where: short stacking energy: -210.548 Base-Backbone interact. energy: -0.735 local terms energy: -241.479334 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -31.409 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: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -577.861516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.861516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.861516 (E_RNA) where: Base-Base interactions energy: -369.433 where: short stacking energy: -181.712 Base-Backbone interact. energy: -0.375 local terms energy: -208.054296 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -52.687 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -52.934 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: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -529.191613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.191613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.191613 (E_RNA) where: Base-Base interactions energy: -338.149 where: short stacking energy: -157.131 Base-Backbone interact. energy: -0.756 local terms energy: -190.287144 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -445.491134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.491134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.491134 (E_RNA) where: Base-Base interactions energy: -269.069 where: short stacking energy: -135.623 Base-Backbone interact. energy: -0.540 local terms energy: -175.882880 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -20.923 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: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -335.863052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.863052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.863052 (E_RNA) where: Base-Base interactions energy: -182.166 where: short stacking energy: -116.072 Base-Backbone interact. energy: 1.054 local terms energy: -154.751110 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -214.819711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.819711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.819711 (E_RNA) where: Base-Base interactions energy: -81.133 where: short stacking energy: -67.422 Base-Backbone interact. energy: -1.296 local terms energy: -132.390073 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -1.548 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: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -215.569144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.569144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.569144 (E_RNA) where: Base-Base interactions energy: -83.174 where: short stacking energy: -64.739 Base-Backbone interact. energy: 2.638 local terms energy: -135.033564 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -1.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -762.071540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.071540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.071540 (E_RNA) where: Base-Base interactions energy: -512.192 where: short stacking energy: -245.281 Base-Backbone interact. energy: -1.385 local terms energy: -248.494424 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -73.813 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: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -769.820935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.820935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.820935 (E_RNA) where: Base-Base interactions energy: -532.729 where: short stacking energy: -239.952 Base-Backbone interact. energy: -0.087 local terms energy: -237.005322 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -73.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -723.501133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.501133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.501133 (E_RNA) where: Base-Base interactions energy: -481.490 where: short stacking energy: -220.265 Base-Backbone interact. energy: -0.892 local terms energy: -241.119405 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -65.285 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: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -717.348606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.348606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.348606 (E_RNA) where: Base-Base interactions energy: -480.436 where: short stacking energy: -220.423 Base-Backbone interact. energy: -0.368 local terms energy: -236.544126 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -70.328 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: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -573.120894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.120894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.120894 (E_RNA) where: Base-Base interactions energy: -348.210 where: short stacking energy: -181.625 Base-Backbone interact. energy: -0.600 local terms energy: -224.310641 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -53.399 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: 493 Temperature: 1.150000 Total energy: -580.559061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.559061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.559061 (E_RNA) where: Base-Base interactions energy: -392.213 where: short stacking energy: -190.318 Base-Backbone interact. energy: 3.325 local terms energy: -191.671431 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -479.078876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.078876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.078876 (E_RNA) where: Base-Base interactions energy: -286.569 where: short stacking energy: -171.416 Base-Backbone interact. energy: -0.385 local terms energy: -192.124956 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -219.414664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.414664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.414664 (E_RNA) where: Base-Base interactions energy: -70.030 where: short stacking energy: -63.204 Base-Backbone interact. energy: 2.386 local terms energy: -151.770816 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -53.364 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -18.194 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: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -306.585271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.585271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.585271 (E_RNA) where: Base-Base interactions energy: -169.373 where: short stacking energy: -110.512 Base-Backbone interact. energy: -0.679 local terms energy: -136.533474 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -9.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -218.719776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.719776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.719776 (E_RNA) where: Base-Base interactions energy: -91.848 where: short stacking energy: -78.034 Base-Backbone interact. energy: -0.343 local terms energy: -126.529135 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -8.118 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: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -782.141036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.141036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.141036 (E_RNA) where: Base-Base interactions energy: -544.801 where: short stacking energy: -236.594 Base-Backbone interact. energy: 0.496 local terms energy: -237.835972 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -69.282 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: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -739.734626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.734626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.734626 (E_RNA) where: Base-Base interactions energy: -499.215 where: short stacking energy: -248.021 Base-Backbone interact. energy: -1.082 local terms energy: -239.437657 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -75.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -728.765692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.765692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.765692 (E_RNA) where: Base-Base interactions energy: -497.402 where: short stacking energy: -210.224 Base-Backbone interact. energy: 0.215 local terms energy: -231.578320 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -67.057 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: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -703.900250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.900250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.900250 (E_RNA) where: Base-Base interactions energy: -485.385 where: short stacking energy: -213.118 Base-Backbone interact. energy: -0.145 local terms energy: -218.369814 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -58.501 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: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -645.270052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.270052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.270052 (E_RNA) where: Base-Base interactions energy: -420.039 where: short stacking energy: -197.268 Base-Backbone interact. energy: -1.572 local terms energy: -223.658983 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -54.366 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: 6, replica: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -555.260604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.260604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.260604 (E_RNA) where: Base-Base interactions energy: -343.484 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.196 local terms energy: -211.580671 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -46.337 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: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -454.422782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.422782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.422782 (E_RNA) where: Base-Base interactions energy: -281.090 where: short stacking energy: -144.128 Base-Backbone interact. energy: -1.624 local terms energy: -171.708774 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -248.469141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.469141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.469141 (E_RNA) where: Base-Base interactions energy: -103.444 where: short stacking energy: -92.145 Base-Backbone interact. energy: -0.868 local terms energy: -144.156570 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -16.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -228.625033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.625033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.625033 (E_RNA) where: Base-Base interactions energy: -91.504 where: short stacking energy: -84.158 Base-Backbone interact. energy: 0.853 local terms energy: -137.973801 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -9.054 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: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -299.878140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.878140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.878140 (E_RNA) where: Base-Base interactions energy: -148.109 where: short stacking energy: -89.332 Base-Backbone interact. energy: -1.141 local terms energy: -150.628365 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -12.524 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: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -775.131227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.131227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.131227 (E_RNA) where: Base-Base interactions energy: -539.474 where: short stacking energy: -232.765 Base-Backbone interact. energy: 1.454 local terms energy: -237.110756 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -47.558 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -70.045 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: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -747.011392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.011392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.011392 (E_RNA) where: Base-Base interactions energy: -502.405 where: short stacking energy: -224.739 Base-Backbone interact. energy: -2.945 local terms energy: -241.661812 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -41.160 tors. eta vs tors. theta energy: -66.075 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: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -722.153962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.153962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.153962 (E_RNA) where: Base-Base interactions energy: -475.313 where: short stacking energy: -233.787 Base-Backbone interact. energy: -0.591 local terms energy: -246.250853 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -42.890 tors. eta vs tors. theta energy: -69.345 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: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -647.697390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.697390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.697390 (E_RNA) where: Base-Base interactions energy: -427.420 where: short stacking energy: -171.814 Base-Backbone interact. energy: -1.717 local terms energy: -218.560451 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -44.170 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: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -624.880308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.880308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.880308 (E_RNA) where: Base-Base interactions energy: -409.502 where: short stacking energy: -185.387 Base-Backbone interact. energy: -2.197 local terms energy: -213.181518 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -46.914 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: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -550.670112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.670112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.670112 (E_RNA) where: Base-Base interactions energy: -358.819 where: short stacking energy: -179.697 Base-Backbone interact. energy: -1.154 local terms energy: -190.696582 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -44.643 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: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -445.448550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.448550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.448550 (E_RNA) where: Base-Base interactions energy: -285.186 where: short stacking energy: -132.991 Base-Backbone interact. energy: -1.175 local terms energy: -159.087400 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -265.977737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.977737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.977737 (E_RNA) where: Base-Base interactions energy: -114.704 where: short stacking energy: -95.570 Base-Backbone interact. energy: -0.415 local terms energy: -150.858114 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -12.993 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: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -255.264149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.264149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.264149 (E_RNA) where: Base-Base interactions energy: -125.442 where: short stacking energy: -85.172 Base-Backbone interact. energy: 0.641 local terms energy: -130.463626 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -5.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -280.166936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.166936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.166936 (E_RNA) where: Base-Base interactions energy: -138.754 where: short stacking energy: -79.060 Base-Backbone interact. energy: 0.988 local terms energy: -142.400060 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -5.384 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: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -767.448649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.448649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.448649 (E_RNA) where: Base-Base interactions energy: -515.168 where: short stacking energy: -229.998 Base-Backbone interact. energy: -0.825 local terms energy: -251.456015 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -73.733 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: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -763.543487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.543487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.543487 (E_RNA) where: Base-Base interactions energy: -518.412 where: short stacking energy: -224.195 Base-Backbone interact. energy: -0.965 local terms energy: -244.166888 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -70.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -733.179009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.179009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.179009 (E_RNA) where: Base-Base interactions energy: -493.662 where: short stacking energy: -235.795 Base-Backbone interact. energy: -0.061 local terms energy: -239.456272 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -65.759 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: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -652.066705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.066705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.066705 (E_RNA) where: Base-Base interactions energy: -435.680 where: short stacking energy: -186.273 Base-Backbone interact. energy: -3.042 local terms energy: -213.344492 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -48.534 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: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -641.291678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.291678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.291678 (E_RNA) where: Base-Base interactions energy: -423.221 where: short stacking energy: -199.071 Base-Backbone interact. energy: -0.731 local terms energy: -217.339754 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -59.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -535.187175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.187175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.187175 (E_RNA) where: Base-Base interactions energy: -346.086 where: short stacking energy: -171.571 Base-Backbone interact. energy: 1.162 local terms energy: -190.263097 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -37.866 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: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -445.595608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.595608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.595608 (E_RNA) where: Base-Base interactions energy: -281.799 where: short stacking energy: -161.753 Base-Backbone interact. energy: 1.064 local terms energy: -164.860198 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -32.845 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: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -219.945231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.945231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.945231 (E_RNA) where: Base-Base interactions energy: -77.362 where: short stacking energy: -74.545 Base-Backbone interact. energy: 0.202 local terms energy: -142.785304 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: 0.415 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: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -341.708736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.708736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.708736 (E_RNA) where: Base-Base interactions energy: -198.402 where: short stacking energy: -102.071 Base-Backbone interact. energy: -2.208 local terms energy: -141.098158 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -12.210 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: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -198.726059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.726059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.726059 (E_RNA) where: Base-Base interactions energy: -80.940 where: short stacking energy: -59.028 Base-Backbone interact. energy: -2.267 local terms energy: -115.519536 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: 8.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -770.669730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.669730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.669730 (E_RNA) where: Base-Base interactions energy: -507.770 where: short stacking energy: -230.042 Base-Backbone interact. energy: -0.824 local terms energy: -262.075679 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -69.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -768.315808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.315808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.315808 (E_RNA) where: Base-Base interactions energy: -523.610 where: short stacking energy: -225.835 Base-Backbone interact. energy: -0.969 local terms energy: -243.736301 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -38.236 tors. eta vs tors. theta energy: -73.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -746.253866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.253866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.253866 (E_RNA) where: Base-Base interactions energy: -502.003 where: short stacking energy: -247.560 Base-Backbone interact. energy: -1.725 local terms energy: -242.525739 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -75.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -662.566898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.566898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.566898 (E_RNA) where: Base-Base interactions energy: -453.127 where: short stacking energy: -197.751 Base-Backbone interact. energy: -2.559 local terms energy: -206.880155 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -55.823 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: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -649.102031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.102031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.102031 (E_RNA) where: Base-Base interactions energy: -439.193 where: short stacking energy: -218.112 Base-Backbone interact. energy: -0.264 local terms energy: -209.645058 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -59.947 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: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -511.671250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.671250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.671250 (E_RNA) where: Base-Base interactions energy: -326.975 where: short stacking energy: -150.238 Base-Backbone interact. energy: -1.044 local terms energy: -183.652195 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -450.826329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.826329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.826329 (E_RNA) where: Base-Base interactions energy: -272.962 where: short stacking energy: -127.025 Base-Backbone interact. energy: -0.731 local terms energy: -177.133010 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -29.471 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: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -419.153264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.153264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.153264 (E_RNA) where: Base-Base interactions energy: -299.504 where: short stacking energy: -115.281 Base-Backbone interact. energy: -0.651 local terms energy: -118.998147 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -15.959 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: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -228.368945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.368945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.368945 (E_RNA) where: Base-Base interactions energy: -91.832 where: short stacking energy: -73.288 Base-Backbone interact. energy: 2.908 local terms energy: -139.445275 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -3.152 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: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -206.761120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.761120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.761120 (E_RNA) where: Base-Base interactions energy: -86.260 where: short stacking energy: -70.542 Base-Backbone interact. energy: -0.760 local terms energy: -119.741163 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -27.050 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: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -787.366520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.366520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.366520 (E_RNA) where: Base-Base interactions energy: -540.704 where: short stacking energy: -238.923 Base-Backbone interact. energy: -1.501 local terms energy: -245.161958 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -53.032 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -71.537 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: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -759.345368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.345368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.345368 (E_RNA) where: Base-Base interactions energy: -514.743 where: short stacking energy: -242.836 Base-Backbone interact. energy: -0.468 local terms energy: -244.134238 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -71.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -737.889793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.889793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.889793 (E_RNA) where: Base-Base interactions energy: -494.475 where: short stacking energy: -243.829 Base-Backbone interact. energy: -0.325 local terms energy: -243.089200 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -54.174 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -71.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -669.801770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.801770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.801770 (E_RNA) where: Base-Base interactions energy: -452.507 where: short stacking energy: -188.158 Base-Backbone interact. energy: 1.289 local terms energy: -218.583527 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -53.296 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -53.575 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: 5, replica: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -625.539344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.539344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.539344 (E_RNA) where: Base-Base interactions energy: -401.883 where: short stacking energy: -199.097 Base-Backbone interact. energy: 1.780 local terms energy: -225.435609 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -34.209 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: 6, replica: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -529.490128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.490128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.490128 (E_RNA) where: Base-Base interactions energy: -342.972 where: short stacking energy: -161.962 Base-Backbone interact. energy: -1.108 local terms energy: -185.410031 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -29.338 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: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -459.224841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.224841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.224841 (E_RNA) where: Base-Base interactions energy: -292.760 where: short stacking energy: -137.609 Base-Backbone interact. energy: 1.009 local terms energy: -167.473617 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -29.197 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: 8, replica: 3 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -464.614382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.614382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.614382 (E_RNA) where: Base-Base interactions energy: -294.677 where: short stacking energy: -143.552 Base-Backbone interact. energy: 0.673 local terms energy: -170.610429 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -34.792 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: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -222.821914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.821914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.821914 (E_RNA) where: Base-Base interactions energy: -71.941 where: short stacking energy: -48.433 Base-Backbone interact. energy: -0.399 local terms energy: -150.481636 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: 3.728 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: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -223.035209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.035209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.035209 (E_RNA) where: Base-Base interactions energy: -98.325 where: short stacking energy: -67.555 Base-Backbone interact. energy: -0.173 local terms energy: -124.537774 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: 3.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -792.996301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.996301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.996301 (E_RNA) where: Base-Base interactions energy: -534.508 where: short stacking energy: -221.672 Base-Backbone interact. energy: -0.646 local terms energy: -257.842312 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -53.211 flat angles P-C4'-P energy: -42.531 tors. eta vs tors. theta energy: -74.331 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: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -749.974546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.974546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.974546 (E_RNA) where: Base-Base interactions energy: -500.890 where: short stacking energy: -231.190 Base-Backbone interact. energy: -0.588 local terms energy: -248.496697 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -73.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -727.335828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.335828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.335828 (E_RNA) where: Base-Base interactions energy: -490.425 where: short stacking energy: -243.470 Base-Backbone interact. energy: -1.729 local terms energy: -235.182233 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -77.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -674.942265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.942265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.942265 (E_RNA) where: Base-Base interactions energy: -459.648 where: short stacking energy: -205.782 Base-Backbone interact. energy: -1.311 local terms energy: -213.983940 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -54.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -637.709741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.709741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.709741 (E_RNA) where: Base-Base interactions energy: -428.452 where: short stacking energy: -202.278 Base-Backbone interact. energy: -0.199 local terms energy: -209.058816 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -56.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -476.916367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.916367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.916367 (E_RNA) where: Base-Base interactions energy: -292.994 where: short stacking energy: -140.105 Base-Backbone interact. energy: 0.511 local terms energy: -184.433260 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -31.217 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: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -504.623945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.623945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.623945 (E_RNA) where: Base-Base interactions energy: -320.230 where: short stacking energy: -158.162 Base-Backbone interact. energy: 1.941 local terms energy: -186.335300 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -41.426 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: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -441.137502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.137502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.137502 (E_RNA) where: Base-Base interactions energy: -268.109 where: short stacking energy: -124.526 Base-Backbone interact. energy: -1.298 local terms energy: -171.730005 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -25.690 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: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -229.793957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.793957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.793957 (E_RNA) where: Base-Base interactions energy: -103.878 where: short stacking energy: -80.329 Base-Backbone interact. energy: 0.799 local terms energy: -126.714560 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: 3.047 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: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -203.623940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.623940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.623940 (E_RNA) where: Base-Base interactions energy: -74.672 where: short stacking energy: -71.694 Base-Backbone interact. energy: -1.329 local terms energy: -127.623557 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -7.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -764.198023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.198023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.198023 (E_RNA) where: Base-Base interactions energy: -510.241 where: short stacking energy: -229.828 Base-Backbone interact. energy: -0.361 local terms energy: -253.596420 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -38.230 tors. eta vs tors. theta energy: -73.552 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: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -770.584226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.584226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.584226 (E_RNA) where: Base-Base interactions energy: -535.252 where: short stacking energy: -234.196 Base-Backbone interact. energy: -0.473 local terms energy: -234.859593 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -68.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -733.148243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.148243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.148243 (E_RNA) where: Base-Base interactions energy: -480.991 where: short stacking energy: -223.993 Base-Backbone interact. energy: -1.124 local terms energy: -251.033504 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -73.363 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: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -679.972710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.972710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.972710 (E_RNA) where: Base-Base interactions energy: -458.117 where: short stacking energy: -190.915 Base-Backbone interact. energy: -0.650 local terms energy: -221.205399 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -58.831 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: 500 Temperature: 1.100000 Total energy: -622.415408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.415408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.415408 (E_RNA) where: Base-Base interactions energy: -400.212 where: short stacking energy: -195.933 Base-Backbone interact. energy: -1.440 local terms energy: -220.763392 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -32.807 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: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -474.124067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.124067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.124067 (E_RNA) where: Base-Base interactions energy: -304.503 where: short stacking energy: -146.186 Base-Backbone interact. energy: 0.081 local terms energy: -169.702315 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -24.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -514.364021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.364021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.364021 (E_RNA) where: Base-Base interactions energy: -318.604 where: short stacking energy: -144.791 Base-Backbone interact. energy: -1.796 local terms energy: -193.963869 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -465.380543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.380543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.380543 (E_RNA) where: Base-Base interactions energy: -302.617 where: short stacking energy: -138.766 Base-Backbone interact. energy: 0.781 local terms energy: -163.544389 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -31.902 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: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -218.620636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.620636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.620636 (E_RNA) where: Base-Base interactions energy: -89.313 where: short stacking energy: -69.675 Base-Backbone interact. energy: -0.516 local terms energy: -128.792437 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -3.411 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: 2 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -241.420594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.420594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.420594 (E_RNA) where: Base-Base interactions energy: -113.427 where: short stacking energy: -67.326 Base-Backbone interact. energy: 3.362 local terms energy: -131.356418 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: 2.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -752.920616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.920616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.920616 (E_RNA) where: Base-Base interactions energy: -501.890 where: short stacking energy: -222.730 Base-Backbone interact. energy: -0.205 local terms energy: -250.825851 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -52.769 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -66.580 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: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -765.035629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.035629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.035629 (E_RNA) where: Base-Base interactions energy: -527.136 where: short stacking energy: -225.231 Base-Backbone interact. energy: -0.244 local terms energy: -237.655273 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -69.579 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: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -723.077531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.077531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.077531 (E_RNA) where: Base-Base interactions energy: -485.802 where: short stacking energy: -224.692 Base-Backbone interact. energy: -1.873 local terms energy: -235.402548 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -68.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -649.714681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.714681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.714681 (E_RNA) where: Base-Base interactions energy: -431.938 where: short stacking energy: -218.877 Base-Backbone interact. energy: -1.723 local terms energy: -216.053683 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -62.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -638.083858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.083858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.083858 (E_RNA) where: Base-Base interactions energy: -428.558 where: short stacking energy: -191.563 Base-Backbone interact. energy: -1.588 local terms energy: -207.937848 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -60.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -537.255553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.255553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.255553 (E_RNA) where: Base-Base interactions energy: -344.799 where: short stacking energy: -176.836 Base-Backbone interact. energy: 1.219 local terms energy: -193.676182 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -466.379245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.379245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.379245 (E_RNA) where: Base-Base interactions energy: -286.270 where: short stacking energy: -141.728 Base-Backbone interact. energy: -0.077 local terms energy: -180.032201 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -37.264 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: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -494.203729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.203729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.203729 (E_RNA) where: Base-Base interactions energy: -310.181 where: short stacking energy: -142.783 Base-Backbone interact. energy: -0.393 local terms energy: -183.629686 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -215.435974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.435974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.435974 (E_RNA) where: Base-Base interactions energy: -84.271 where: short stacking energy: -66.321 Base-Backbone interact. energy: 4.120 local terms energy: -135.285369 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -1.946 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: 10, replica: 2 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -258.882816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.882816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.882816 (E_RNA) where: Base-Base interactions energy: -119.673 where: short stacking energy: -83.591 Base-Backbone interact. energy: -1.393 local terms energy: -137.816935 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -9.086 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) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 33673189 moves confirmed later: 36145518 all moves confirmed: 69818707 percent of confirmed moves: 8.727338 current total energy: -703.907111 recalc. total energy: -703.907111 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 32512764 moves confirmed later: 34649046 all moves confirmed: 67161810 percent of confirmed moves: 8.395226 current total energy: -701.351291 recalc. total energy: -701.351291 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 48310138 moves confirmed later: 55170992 all moves confirmed: 103481130 percent of confirmed moves: 12.935141 current total energy: -683.301241 recalc. total energy: -683.301241 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 45305153 moves confirmed later: 51536524 all moves confirmed: 96841677 percent of confirmed moves: 12.105210 current total energy: -564.291246 recalc. total energy: -564.291246 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 37982163 moves confirmed later: 41979948 all moves confirmed: 79962111 percent of confirmed moves: 9.995264 current total energy: -555.886301 recalc. total energy: -555.886301 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 63092581 moves confirmed later: 74688674 all moves confirmed: 137781255 percent of confirmed moves: 17.222657 current total energy: -476.189117 recalc. total energy: -476.189117 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 54246201 moves confirmed later: 62952479 all moves confirmed: 117198680 percent of confirmed moves: 14.649835 current total energy: -442.979428 recalc. total energy: -442.979428 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 74086967 moves confirmed later: 88971690 all moves confirmed: 163058657 percent of confirmed moves: 20.382332 current total energy: -335.365574 recalc. total energy: -335.365574 replica 2 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 71267283 moves confirmed later: 85207021 all moves confirmed: 156474304 percent of confirmed moves: 19.559288 current total energy: -185.383101 recalc. total energy: -185.383101 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 66742152 moves confirmed later: 79402921 all moves confirmed: 146145073 percent of confirmed moves: 18.268134 current total energy: -118.358515 recalc. total energy: -118.358515 out arg RESULTS//1/IDI2-AS1_HuR-f018bb4b_01 Time of doing 8000000 iterations: 9321.245 seconds