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-fd2c6ef5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-fd2c6ef5/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-fd2c6ef5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-fd2c6ef5/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-fd2c6ef5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-fd2c6ef5/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-fd2c6ef5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-fd2c6ef5/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-fd2c6ef5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-fd2c6ef5/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-fd2c6ef5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-fd2c6ef5/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-fd2c6ef5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-fd2c6ef5/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-fd2c6ef5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-fd2c6ef5/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-fd2c6ef5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-fd2c6ef5/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-fd2c6ef5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-fd2c6ef5/inputs/seq.fa: 1 curr_seq: _CACCAUUACCUGAAGGGAAGCAUGAACAGCCUUUGACGUGGGAGUGGCGACUGCUGAGAGGGAACUGUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACCAUUACCUGAAGGGAAGCAUGAACAGCCUUUGACGUGGGAGUGGCGACUGCUGAGAGGGAACUGUCU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 70 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -285.465489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465489 (E_RNA) where: Base-Base interactions energy: -12.719 where: short stacking energy: -12.719 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -285.465489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465489 (E_RNA) where: Base-Base interactions energy: -12.719 where: short stacking energy: -12.719 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -285.465489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465489 (E_RNA) where: Base-Base interactions energy: -12.719 where: short stacking energy: -12.719 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -285.465489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465489 (E_RNA) where: Base-Base interactions energy: -12.719 where: short stacking energy: -12.719 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -285.465489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465489 (E_RNA) where: Base-Base interactions energy: -12.719 where: short stacking energy: -12.719 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -285.465489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465489 (E_RNA) where: Base-Base interactions energy: -12.719 where: short stacking energy: -12.719 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -285.465489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465489 (E_RNA) where: Base-Base interactions energy: -12.719 where: short stacking energy: -12.719 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -285.465489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465489 (E_RNA) where: Base-Base interactions energy: -12.719 where: short stacking energy: -12.719 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -285.465489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465489 (E_RNA) where: Base-Base interactions energy: -12.719 where: short stacking energy: -12.719 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -285.465489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465489 (E_RNA) where: Base-Base interactions energy: -12.719 where: short stacking energy: -12.719 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -379.470242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.470242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.470242 (E_RNA) where: Base-Base interactions energy: -178.568 where: short stacking energy: -135.247 Base-Backbone interact. energy: 0.648 local terms energy: -201.549954 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -350.735413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.735413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.735413 (E_RNA) where: Base-Base interactions energy: -151.529 where: short stacking energy: -141.571 Base-Backbone interact. energy: 0.140 local terms energy: -199.346629 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -328.717168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.717168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.717168 (E_RNA) where: Base-Base interactions energy: -146.670 where: short stacking energy: -134.047 Base-Backbone interact. energy: -0.579 local terms energy: -181.468726 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -321.334478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.334478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.334478 (E_RNA) where: Base-Base interactions energy: -144.649 where: short stacking energy: -115.334 Base-Backbone interact. energy: -0.176 local terms energy: -176.510110 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -304.847914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.847914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.847914 (E_RNA) where: Base-Base interactions energy: -142.165 where: short stacking energy: -98.222 Base-Backbone interact. energy: 0.250 local terms energy: -162.932947 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -17.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -311.058810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.058810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.058810 (E_RNA) where: Base-Base interactions energy: -128.870 where: short stacking energy: -124.899 Base-Backbone interact. energy: -0.090 local terms energy: -182.099488 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -285.848145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.848145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.848145 (E_RNA) where: Base-Base interactions energy: -15.339 where: short stacking energy: -15.339 Base-Backbone interact. energy: -0.000 local terms energy: -270.508882 where: bonds (distance) C4'-P energy: -66.897 bonds (distance) P-C4' energy: -63.503 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -58.623 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -285.710867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.710867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.710867 (E_RNA) where: Base-Base interactions energy: -15.340 where: short stacking energy: -15.340 Base-Backbone interact. energy: -0.000 local terms energy: -270.370744 where: bonds (distance) C4'-P energy: -66.897 bonds (distance) P-C4' energy: -63.503 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -58.660 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -286.310650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.310650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.310650 (E_RNA) where: Base-Base interactions energy: -15.837 where: short stacking energy: -15.837 Base-Backbone interact. energy: -0.000 local terms energy: -270.473652 where: bonds (distance) C4'-P energy: -66.897 bonds (distance) P-C4' energy: -63.503 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -58.660 tors. eta vs tors. theta energy: -30.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -286.701433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.701433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.701433 (E_RNA) where: Base-Base interactions energy: -15.838 where: short stacking energy: -15.838 Base-Backbone interact. energy: -0.000 local terms energy: -270.863517 where: bonds (distance) C4'-P energy: -67.253 bonds (distance) P-C4' energy: -63.503 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -58.660 tors. eta vs tors. theta energy: -30.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -438.763195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.763195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.763195 (E_RNA) where: Base-Base interactions energy: -228.078 where: short stacking energy: -169.749 Base-Backbone interact. energy: 0.473 local terms energy: -211.157748 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -51.618 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -405.858448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.858448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.858448 (E_RNA) where: Base-Base interactions energy: -200.297 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.206 local terms energy: -205.355690 where: bonds (distance) C4'-P energy: -52.571 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -463.231101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.231101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.231101 (E_RNA) where: Base-Base interactions energy: -264.152 where: short stacking energy: -158.274 Base-Backbone interact. energy: -0.237 local terms energy: -198.841876 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -393.104462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.104462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.104462 (E_RNA) where: Base-Base interactions energy: -216.665 where: short stacking energy: -134.723 Base-Backbone interact. energy: -0.972 local terms energy: -175.467452 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -318.822682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.822682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.822682 (E_RNA) where: Base-Base interactions energy: -160.681 where: short stacking energy: -98.008 Base-Backbone interact. energy: 2.686 local terms energy: -160.827628 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -11.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -273.381642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.381642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.381642 (E_RNA) where: Base-Base interactions energy: -107.723 where: short stacking energy: -82.432 Base-Backbone interact. energy: -0.405 local terms energy: -165.253505 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -285.723698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.723698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.723698 (E_RNA) where: Base-Base interactions energy: -127.847 where: short stacking energy: -96.200 Base-Backbone interact. energy: -1.082 local terms energy: -156.794392 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -6.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -255.927473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.927473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.927473 (E_RNA) where: Base-Base interactions energy: -108.706 where: short stacking energy: -78.798 Base-Backbone interact. energy: -2.567 local terms energy: -144.654241 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -2.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -212.408740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.408740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.408740 (E_RNA) where: Base-Base interactions energy: -72.955 where: short stacking energy: -60.708 Base-Backbone interact. energy: -0.590 local terms energy: -138.864037 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -11.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -200.768960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.768960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.768960 (E_RNA) where: Base-Base interactions energy: -84.466 where: short stacking energy: -67.232 Base-Backbone interact. energy: 1.232 local terms energy: -117.534092 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: 10.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -483.917769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.917769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.917769 (E_RNA) where: Base-Base interactions energy: -261.649 where: short stacking energy: -160.697 Base-Backbone interact. energy: 0.042 local terms energy: -222.310519 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -468.850193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.850193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.850193 (E_RNA) where: Base-Base interactions energy: -278.949 where: short stacking energy: -145.423 Base-Backbone interact. energy: -0.729 local terms energy: -189.172002 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -37.272 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: 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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -509.379529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.379529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.379529 (E_RNA) where: Base-Base interactions energy: -297.372 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.847 local terms energy: -211.160542 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -471.854114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.854114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.854114 (E_RNA) where: Base-Base interactions energy: -284.248 where: short stacking energy: -135.946 Base-Backbone interact. energy: -0.667 local terms energy: -186.938659 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -25.011 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: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -305.243572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.243572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.243572 (E_RNA) where: Base-Base interactions energy: -156.755 where: short stacking energy: -90.116 Base-Backbone interact. energy: 0.038 local terms energy: -148.526748 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -8.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -302.462296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.462296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.462296 (E_RNA) where: Base-Base interactions energy: -135.111 where: short stacking energy: -78.657 Base-Backbone interact. energy: -0.522 local terms energy: -166.828983 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -9.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -297.808876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.808876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.808876 (E_RNA) where: Base-Base interactions energy: -150.310 where: short stacking energy: -103.631 Base-Backbone interact. energy: 0.116 local terms energy: -147.614530 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -11.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -231.453191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.453191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.453191 (E_RNA) where: Base-Base interactions energy: -98.669 where: short stacking energy: -69.931 Base-Backbone interact. energy: 2.750 local terms energy: -135.534937 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: 1.006 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: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -268.803326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.803326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.803326 (E_RNA) where: Base-Base interactions energy: -114.922 where: short stacking energy: -81.231 Base-Backbone interact. energy: -2.994 local terms energy: -150.887168 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -5.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -470.065850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.065850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.065850 (E_RNA) where: Base-Base interactions energy: -291.797 where: short stacking energy: -158.846 Base-Backbone interact. energy: -1.116 local terms energy: -177.152613 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -33.792 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: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -553.320183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.320183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.320183 (E_RNA) where: Base-Base interactions energy: -328.769 where: short stacking energy: -171.265 Base-Backbone interact. energy: -1.886 local terms energy: -222.664862 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -52.909 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -305.535120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.535120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.535120 (E_RNA) where: Base-Base interactions energy: -152.363 where: short stacking energy: -95.457 Base-Backbone interact. energy: -2.192 local terms energy: -150.979747 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -10.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -295.988681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.988681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.988681 (E_RNA) where: Base-Base interactions energy: -131.058 where: short stacking energy: -91.035 Base-Backbone interact. energy: -0.457 local terms energy: -164.473783 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -9.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -284.859964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.859964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.859964 (E_RNA) where: Base-Base interactions energy: -142.689 where: short stacking energy: -81.231 Base-Backbone interact. energy: 1.306 local terms energy: -143.476949 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: 0.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -225.413076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.413076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.413076 (E_RNA) where: Base-Base interactions energy: -93.823 where: short stacking energy: -73.939 Base-Backbone interact. energy: 2.068 local terms energy: -133.658319 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -2.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -189.757082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.757082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.757082 (E_RNA) where: Base-Base interactions energy: -62.933 where: short stacking energy: -60.471 Base-Backbone interact. energy: 0.186 local terms energy: -127.010603 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: 6.806 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: 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: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -577.017645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.017645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.017645 (E_RNA) where: Base-Base interactions energy: -376.640 where: short stacking energy: -179.001 Base-Backbone interact. energy: -0.368 local terms energy: -200.009551 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -39.846 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: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -513.912304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.912304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.912304 (E_RNA) where: Base-Base interactions energy: -317.770 where: short stacking energy: -168.399 Base-Backbone interact. energy: -1.034 local terms energy: -195.107704 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -36.290 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: 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: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -316.286557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.286557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.286557 (E_RNA) where: Base-Base interactions energy: -161.779 where: short stacking energy: -88.796 Base-Backbone interact. energy: -0.328 local terms energy: -154.179703 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: 3.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -338.235623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.235623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.235623 (E_RNA) where: Base-Base interactions energy: -185.533 where: short stacking energy: -99.118 Base-Backbone interact. energy: -0.617 local terms energy: -152.085422 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -23.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -281.304079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.304079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.304079 (E_RNA) where: Base-Base interactions energy: -146.023 where: short stacking energy: -94.134 Base-Backbone interact. energy: -0.477 local terms energy: -134.804333 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -281.641277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.641277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.641277 (E_RNA) where: Base-Base interactions energy: -161.389 where: short stacking energy: -78.819 Base-Backbone interact. energy: -0.714 local terms energy: -119.538312 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -197.103545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.103545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.103545 (E_RNA) where: Base-Base interactions energy: -60.939 where: short stacking energy: -52.542 Base-Backbone interact. energy: 0.684 local terms energy: -136.848149 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: 2.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -596.865297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.865297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.865297 (E_RNA) where: Base-Base interactions energy: -397.061 where: short stacking energy: -163.268 Base-Backbone interact. energy: -1.603 local terms energy: -198.201482 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -34.756 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: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -603.974385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.974385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.974385 (E_RNA) where: Base-Base interactions energy: -398.734 where: short stacking energy: -192.160 Base-Backbone interact. energy: -0.322 local terms energy: -204.917708 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -545.997065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.997065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.997065 (E_RNA) where: Base-Base interactions energy: -361.440 where: short stacking energy: -160.826 Base-Backbone interact. energy: -1.618 local terms energy: -182.939346 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 1 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -389.375728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.375728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.375728 (E_RNA) where: Base-Base interactions energy: -209.305 where: short stacking energy: -107.529 Base-Backbone interact. energy: 1.158 local terms energy: -181.227956 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -391.689042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.689042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.689042 (E_RNA) where: Base-Base interactions energy: -239.215 where: short stacking energy: -100.097 Base-Backbone interact. energy: -1.155 local terms energy: -151.319272 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -6.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -367.285424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.285424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.285424 (E_RNA) where: Base-Base interactions energy: -200.585 where: short stacking energy: -108.293 Base-Backbone interact. energy: -1.240 local terms energy: -165.460636 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -18.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -258.142048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.142048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.142048 (E_RNA) where: Base-Base interactions energy: -118.096 where: short stacking energy: -75.717 Base-Backbone interact. energy: -1.613 local terms energy: -138.432347 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: 3.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -250.516253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.516253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.516253 (E_RNA) where: Base-Base interactions energy: -108.909 where: short stacking energy: -68.559 Base-Backbone interact. energy: -1.186 local terms energy: -140.420654 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -1.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -218.856981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.856981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.856981 (E_RNA) where: Base-Base interactions energy: -71.999 where: short stacking energy: -60.454 Base-Backbone interact. energy: 0.036 local terms energy: -146.893901 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -2.826 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: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -639.515376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.515376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.515376 (E_RNA) where: Base-Base interactions energy: -426.240 where: short stacking energy: -195.325 Base-Backbone interact. energy: -2.346 local terms energy: -210.929903 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -49.973 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: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -614.878890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.878890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.878890 (E_RNA) where: Base-Base interactions energy: -399.658 where: short stacking energy: -187.717 Base-Backbone interact. energy: 1.727 local terms energy: -216.947520 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -39.848 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -533.163471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.163471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.163471 (E_RNA) where: Base-Base interactions energy: -350.446 where: short stacking energy: -172.546 Base-Backbone interact. energy: -0.253 local terms energy: -182.463681 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -424.721880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.721880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.721880 (E_RNA) where: Base-Base interactions energy: -256.526 where: short stacking energy: -122.290 Base-Backbone interact. energy: -2.199 local terms energy: -165.997126 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -22.046 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: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -404.851622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.851622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.851622 (E_RNA) where: Base-Base interactions energy: -237.055 where: short stacking energy: -116.916 Base-Backbone interact. energy: -0.798 local terms energy: -166.999050 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -24.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -422.538599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.538599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.538599 (E_RNA) where: Base-Base interactions energy: -270.659 where: short stacking energy: -134.095 Base-Backbone interact. energy: 0.943 local terms energy: -152.823298 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -339.925042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.925042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.925042 (E_RNA) where: Base-Base interactions energy: -184.296 where: short stacking energy: -88.196 Base-Backbone interact. energy: -0.859 local terms energy: -154.770072 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -13.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -232.920191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.920191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.920191 (E_RNA) where: Base-Base interactions energy: -82.198 where: short stacking energy: -68.197 Base-Backbone interact. energy: -0.499 local terms energy: -150.223652 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -8.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -216.316352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.316352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.316352 (E_RNA) where: Base-Base interactions energy: -86.356 where: short stacking energy: -65.731 Base-Backbone interact. energy: -3.012 local terms energy: -126.948465 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: 4.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -227.735755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.735755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.735755 (E_RNA) where: Base-Base interactions energy: -70.933 where: short stacking energy: -44.263 Base-Backbone interact. energy: 0.249 local terms energy: -157.051507 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -4.129 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: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -637.482833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.482833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.482833 (E_RNA) where: Base-Base interactions energy: -417.227 where: short stacking energy: -200.881 Base-Backbone interact. energy: -2.541 local terms energy: -217.714717 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -614.881164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.881164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.881164 (E_RNA) where: Base-Base interactions energy: -384.776 where: short stacking energy: -184.858 Base-Backbone interact. energy: -2.233 local terms energy: -227.871624 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -41.996 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -565.202303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.202303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.202303 (E_RNA) where: Base-Base interactions energy: -365.152 where: short stacking energy: -158.675 Base-Backbone interact. energy: -1.432 local terms energy: -198.618004 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -53.043 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -487.231025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.231025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.231025 (E_RNA) where: Base-Base interactions energy: -312.259 where: short stacking energy: -140.199 Base-Backbone interact. energy: -0.997 local terms energy: -173.974843 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -26.111 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: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -413.953831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.953831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.953831 (E_RNA) where: Base-Base interactions energy: -251.742 where: short stacking energy: -125.080 Base-Backbone interact. energy: -0.251 local terms energy: -161.960961 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -14.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -386.429746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.429746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.429746 (E_RNA) where: Base-Base interactions energy: -230.347 where: short stacking energy: -127.557 Base-Backbone interact. energy: -1.020 local terms energy: -155.063607 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -331.865878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.865878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.865878 (E_RNA) where: Base-Base interactions energy: -168.189 where: short stacking energy: -114.611 Base-Backbone interact. energy: 0.088 local terms energy: -163.764723 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -52.086 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -234.666495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.666495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.666495 (E_RNA) where: Base-Base interactions energy: -95.039 where: short stacking energy: -91.890 Base-Backbone interact. energy: -0.193 local terms energy: -139.433637 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -15.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -208.134913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.134913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.134913 (E_RNA) where: Base-Base interactions energy: -73.707 where: short stacking energy: -68.068 Base-Backbone interact. energy: 0.600 local terms energy: -135.027581 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -8.122 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: 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: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -627.604130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.604130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.604130 (E_RNA) where: Base-Base interactions energy: -411.286 where: short stacking energy: -199.175 Base-Backbone interact. energy: -0.735 local terms energy: -215.583671 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -51.839 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -51.143 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: 11 Temperature: 0.950000 Total energy: -644.228272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.228272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.228272 (E_RNA) where: Base-Base interactions energy: -425.154 where: short stacking energy: -197.964 Base-Backbone interact. energy: -1.333 local terms energy: -217.740986 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -38.401 tors. eta vs tors. theta energy: -50.664 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: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -558.436883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.436883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.436883 (E_RNA) where: Base-Base interactions energy: -363.735 where: short stacking energy: -172.666 Base-Backbone interact. energy: -1.169 local terms energy: -193.533254 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -40.753 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: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -444.104833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.104833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.104833 (E_RNA) where: Base-Base interactions energy: -259.200 where: short stacking energy: -154.269 Base-Backbone interact. energy: 3.029 local terms energy: -187.934320 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -468.137391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.137391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.137391 (E_RNA) where: Base-Base interactions energy: -293.364 where: short stacking energy: -130.955 Base-Backbone interact. energy: -1.908 local terms energy: -172.865016 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -27.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -400.526753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.526753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.526753 (E_RNA) where: Base-Base interactions energy: -237.142 where: short stacking energy: -142.610 Base-Backbone interact. energy: -0.602 local terms energy: -162.782437 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -30.293 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: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -317.481923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.481923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.481923 (E_RNA) where: Base-Base interactions energy: -149.998 where: short stacking energy: -94.797 Base-Backbone interact. energy: -1.353 local terms energy: -166.131743 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -13.656 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: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -240.297799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.297799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.297799 (E_RNA) where: Base-Base interactions energy: -86.409 where: short stacking energy: -77.256 Base-Backbone interact. energy: -0.980 local terms energy: -152.909245 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -7.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -210.997719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.997719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.997719 (E_RNA) where: Base-Base interactions energy: -89.391 where: short stacking energy: -82.920 Base-Backbone interact. energy: -0.585 local terms energy: -121.021661 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -0.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: -697.613952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.613952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.613952 (E_RNA) where: Base-Base interactions energy: -470.424 where: short stacking energy: -207.635 Base-Backbone interact. energy: 4.250 local terms energy: -231.439515 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -51.747 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -59.048 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: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -598.590682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.590682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.590682 (E_RNA) where: Base-Base interactions energy: -394.882 where: short stacking energy: -184.069 Base-Backbone interact. energy: -0.652 local terms energy: -203.056283 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -46.590 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -566.286720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.286720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.286720 (E_RNA) where: Base-Base interactions energy: -368.611 where: short stacking energy: -161.698 Base-Backbone interact. energy: -1.026 local terms energy: -196.649705 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -463.895635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.895635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.895635 (E_RNA) where: Base-Base interactions energy: -268.646 where: short stacking energy: -152.370 Base-Backbone interact. energy: -0.760 local terms energy: -194.489976 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -33.889 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: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -441.959372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.959372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.959372 (E_RNA) where: Base-Base interactions energy: -258.224 where: short stacking energy: -145.590 Base-Backbone interact. energy: -1.245 local terms energy: -182.490881 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -30.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -482.937609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.937609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.937609 (E_RNA) where: Base-Base interactions energy: -307.100 where: short stacking energy: -157.292 Base-Backbone interact. energy: 1.890 local terms energy: -177.727974 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -342.913965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.913965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.913965 (E_RNA) where: Base-Base interactions energy: -174.161 where: short stacking energy: -92.097 Base-Backbone interact. energy: 0.736 local terms energy: -169.488773 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -15.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -248.915342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.915342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.915342 (E_RNA) where: Base-Base interactions energy: -103.407 where: short stacking energy: -80.592 Base-Backbone interact. energy: 1.601 local terms energy: -147.109794 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -12.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -196.112391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.112391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.112391 (E_RNA) where: Base-Base interactions energy: -62.598 where: short stacking energy: -57.772 Base-Backbone interact. energy: -1.007 local terms energy: -132.506906 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -0.312 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: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -706.932519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.932519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.932519 (E_RNA) where: Base-Base interactions energy: -471.112 where: short stacking energy: -212.334 Base-Backbone interact. energy: -0.777 local terms energy: -235.043314 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -54.429 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -59.702 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: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -574.052786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.052786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.052786 (E_RNA) where: Base-Base interactions energy: -366.878 where: short stacking energy: -175.251 Base-Backbone interact. energy: -0.545 local terms energy: -206.630032 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -33.830 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: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -579.578921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.578921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.578921 (E_RNA) where: Base-Base interactions energy: -391.316 where: short stacking energy: -152.751 Base-Backbone interact. energy: -1.888 local terms energy: -186.375541 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -30.561 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: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -503.804624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.804624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.804624 (E_RNA) where: Base-Base interactions energy: -314.503 where: short stacking energy: -163.025 Base-Backbone interact. energy: -2.041 local terms energy: -187.261049 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -39.302 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: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -442.742232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.742232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.742232 (E_RNA) where: Base-Base interactions energy: -255.912 where: short stacking energy: -143.682 Base-Backbone interact. energy: -0.106 local terms energy: -186.724173 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -37.564 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: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -458.452038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.452038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.452038 (E_RNA) where: Base-Base interactions energy: -282.859 where: short stacking energy: -145.688 Base-Backbone interact. energy: -0.159 local terms energy: -175.433866 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -30.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -338.099011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.099011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.099011 (E_RNA) where: Base-Base interactions energy: -178.122 where: short stacking energy: -109.849 Base-Backbone interact. energy: -0.808 local terms energy: -159.169218 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -21.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -218.258074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.258074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.258074 (E_RNA) where: Base-Base interactions energy: -86.174 where: short stacking energy: -77.773 Base-Backbone interact. energy: 4.260 local terms energy: -136.344554 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -3.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -211.557087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.557087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.557087 (E_RNA) where: Base-Base interactions energy: -87.588 where: short stacking energy: -68.962 Base-Backbone interact. energy: -0.963 local terms energy: -123.006585 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: 12.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -682.814921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.814921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.814921 (E_RNA) where: Base-Base interactions energy: -440.729 where: short stacking energy: -213.942 Base-Backbone interact. energy: -0.707 local terms energy: -241.379370 where: bonds (distance) C4'-P energy: -50.637 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -56.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -594.236029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.236029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.236029 (E_RNA) where: Base-Base interactions energy: -382.108 where: short stacking energy: -195.603 Base-Backbone interact. energy: -1.315 local terms energy: -210.813163 where: bonds (distance) C4'-P energy: -36.409 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -56.143 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: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -574.121794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.121794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.121794 (E_RNA) where: Base-Base interactions energy: -371.048 where: short stacking energy: -155.998 Base-Backbone interact. energy: -1.030 local terms energy: -202.043533 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -40.928 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: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -545.608683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.608683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.608683 (E_RNA) where: Base-Base interactions energy: -343.427 where: short stacking energy: -153.505 Base-Backbone interact. energy: 0.332 local terms energy: -202.513948 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -32.724 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: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -476.439753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.439753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.439753 (E_RNA) where: Base-Base interactions energy: -295.906 where: short stacking energy: -154.561 Base-Backbone interact. energy: 4.606 local terms energy: -185.139094 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -29.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -383.961214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.961214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.961214 (E_RNA) where: Base-Base interactions energy: -218.021 where: short stacking energy: -120.481 Base-Backbone interact. energy: -0.256 local terms energy: -165.684407 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -20.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -354.642303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.642303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.642303 (E_RNA) where: Base-Base interactions energy: -192.621 where: short stacking energy: -106.727 Base-Backbone interact. energy: -2.835 local terms energy: -159.186097 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -24.055 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: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -243.570269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.570269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.570269 (E_RNA) where: Base-Base interactions energy: -105.482 where: short stacking energy: -88.648 Base-Backbone interact. energy: 3.940 local terms energy: -142.028038 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: 0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -238.272731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.272731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.272731 (E_RNA) where: Base-Base interactions energy: -110.254 where: short stacking energy: -81.146 Base-Backbone interact. energy: -0.851 local terms energy: -127.167319 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -0.300 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: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -208.368274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.368274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.368274 (E_RNA) where: Base-Base interactions energy: -72.235 where: short stacking energy: -66.473 Base-Backbone interact. energy: 1.324 local terms energy: -137.457743 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -3.777 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: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -687.506116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.506116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.506116 (E_RNA) where: Base-Base interactions energy: -450.664 where: short stacking energy: -213.137 Base-Backbone interact. energy: -2.826 local terms energy: -234.015877 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -63.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -649.657601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.657601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.657601 (E_RNA) where: Base-Base interactions energy: -445.325 where: short stacking energy: -180.472 Base-Backbone interact. energy: -2.014 local terms energy: -202.319105 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -619.908861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.908861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.908861 (E_RNA) where: Base-Base interactions energy: -407.492 where: short stacking energy: -183.862 Base-Backbone interact. energy: -1.471 local terms energy: -210.946575 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -531.108731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.108731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.108731 (E_RNA) where: Base-Base interactions energy: -327.223 where: short stacking energy: -158.288 Base-Backbone interact. energy: -1.735 local terms energy: -202.150687 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -489.805537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.805537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.805537 (E_RNA) where: Base-Base interactions energy: -300.100 where: short stacking energy: -151.092 Base-Backbone interact. energy: -0.363 local terms energy: -189.343388 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -32.807 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: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -404.483509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.483509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.483509 (E_RNA) where: Base-Base interactions energy: -219.499 where: short stacking energy: -126.030 Base-Backbone interact. energy: 4.920 local terms energy: -189.904253 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -343.606610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.606610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.606610 (E_RNA) where: Base-Base interactions energy: -192.379 where: short stacking energy: -101.992 Base-Backbone interact. energy: -3.351 local terms energy: -147.876000 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -13.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -247.711542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.711542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.711542 (E_RNA) where: Base-Base interactions energy: -104.701 where: short stacking energy: -81.966 Base-Backbone interact. energy: -0.547 local terms energy: -142.463886 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -3.424 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: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -216.528979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.528979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.528979 (E_RNA) where: Base-Base interactions energy: -80.215 where: short stacking energy: -64.905 Base-Backbone interact. energy: -0.750 local terms energy: -135.564732 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: 0.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -201.345832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.345832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.345832 (E_RNA) where: Base-Base interactions energy: -61.953 where: short stacking energy: -43.504 Base-Backbone interact. energy: 1.905 local terms energy: -141.297153 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: 12.072 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: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -688.474578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.474578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.474578 (E_RNA) where: Base-Base interactions energy: -457.824 where: short stacking energy: -220.474 Base-Backbone interact. energy: 0.892 local terms energy: -231.542059 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -60.349 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: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -632.136698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.136698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.136698 (E_RNA) where: Base-Base interactions energy: -413.843 where: short stacking energy: -195.657 Base-Backbone interact. energy: -1.141 local terms energy: -217.151929 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -576.776640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.776640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.776640 (E_RNA) where: Base-Base interactions energy: -392.152 where: short stacking energy: -184.908 Base-Backbone interact. energy: -1.927 local terms energy: -182.697771 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -550.616947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.616947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.616947 (E_RNA) where: Base-Base interactions energy: -350.966 where: short stacking energy: -171.934 Base-Backbone interact. energy: 0.273 local terms energy: -199.924524 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -517.279187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.279187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.279187 (E_RNA) where: Base-Base interactions energy: -330.534 where: short stacking energy: -151.510 Base-Backbone interact. energy: -1.766 local terms energy: -184.979504 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -31.048 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: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -433.814732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.814732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.814732 (E_RNA) where: Base-Base interactions energy: -259.372 where: short stacking energy: -128.951 Base-Backbone interact. energy: 1.504 local terms energy: -175.946976 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -299.079481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.079481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.079481 (E_RNA) where: Base-Base interactions energy: -146.165 where: short stacking energy: -113.647 Base-Backbone interact. energy: -0.357 local terms energy: -152.557810 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -14.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -275.518911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.518911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.518911 (E_RNA) where: Base-Base interactions energy: -151.279 where: short stacking energy: -101.765 Base-Backbone interact. energy: -0.694 local terms energy: -123.545599 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -3.020 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: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -252.775990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.775990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.775990 (E_RNA) where: Base-Base interactions energy: -111.722 where: short stacking energy: -62.854 Base-Backbone interact. energy: -1.901 local terms energy: -139.153130 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: 0.165 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: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -214.668892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.668892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.668892 (E_RNA) where: Base-Base interactions energy: -71.232 where: short stacking energy: -63.059 Base-Backbone interact. energy: -0.344 local terms energy: -143.092261 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -1.947 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: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -707.947807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.947807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.947807 (E_RNA) where: Base-Base interactions energy: -474.224 where: short stacking energy: -225.353 Base-Backbone interact. energy: 0.082 local terms energy: -233.805966 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -57.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -594.056696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.056696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.056696 (E_RNA) where: Base-Base interactions energy: -386.843 where: short stacking energy: -175.771 Base-Backbone interact. energy: -1.400 local terms energy: -205.814327 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -564.654819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.654819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.654819 (E_RNA) where: Base-Base interactions energy: -367.080 where: short stacking energy: -173.731 Base-Backbone interact. energy: -1.001 local terms energy: -196.573211 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -41.891 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: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -536.347130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.347130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.347130 (E_RNA) where: Base-Base interactions energy: -320.491 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.488 local terms energy: -215.367699 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -579.505693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.505693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.505693 (E_RNA) where: Base-Base interactions energy: -378.337 where: short stacking energy: -170.205 Base-Backbone interact. energy: 3.052 local terms energy: -204.220696 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -40.300 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: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -420.523944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.523944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.523944 (E_RNA) where: Base-Base interactions energy: -253.208 where: short stacking energy: -118.193 Base-Backbone interact. energy: 1.359 local terms energy: -168.674574 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -249.503438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.503438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.503438 (E_RNA) where: Base-Base interactions energy: -99.390 where: short stacking energy: -88.895 Base-Backbone interact. energy: -0.586 local terms energy: -149.526574 where: bonds (distance) C4'-P energy: -50.209 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -10.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -244.349264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.349264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.349264 (E_RNA) where: Base-Base interactions energy: -97.660 where: short stacking energy: -78.984 Base-Backbone interact. energy: -2.298 local terms energy: -144.390477 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -2.487 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: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -262.793190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.793190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.793190 (E_RNA) where: Base-Base interactions energy: -133.669 where: short stacking energy: -72.869 Base-Backbone interact. energy: -1.295 local terms energy: -127.828971 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -5.494 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: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -246.339084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.339084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.339084 (E_RNA) where: Base-Base interactions energy: -135.036 where: short stacking energy: -67.408 Base-Backbone interact. energy: -0.882 local terms energy: -110.421875 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: 5.965 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: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -710.177226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.177226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.177226 (E_RNA) where: Base-Base interactions energy: -461.394 where: short stacking energy: -223.452 Base-Backbone interact. energy: -0.129 local terms energy: -248.654179 where: bonds (distance) C4'-P energy: -52.839 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -63.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -614.408718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.408718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.408718 (E_RNA) where: Base-Base interactions energy: -386.840 where: short stacking energy: -184.752 Base-Backbone interact. energy: -4.526 local terms energy: -223.043091 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -567.207174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.207174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.207174 (E_RNA) where: Base-Base interactions energy: -356.313 where: short stacking energy: -179.762 Base-Backbone interact. energy: -1.816 local terms energy: -209.078875 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -53.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -533.950146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.950146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.950146 (E_RNA) where: Base-Base interactions energy: -343.493 where: short stacking energy: -159.014 Base-Backbone interact. energy: 0.908 local terms energy: -191.365072 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -35.173 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: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -563.575532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.575532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.575532 (E_RNA) where: Base-Base interactions energy: -387.985 where: short stacking energy: -168.866 Base-Backbone interact. energy: 1.303 local terms energy: -176.893807 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -416.612892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.612892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.612892 (E_RNA) where: Base-Base interactions energy: -249.440 where: short stacking energy: -129.242 Base-Backbone interact. energy: -0.705 local terms energy: -166.467131 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -255.433330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.433330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.433330 (E_RNA) where: Base-Base interactions energy: -102.019 where: short stacking energy: -88.761 Base-Backbone interact. energy: 0.850 local terms energy: -154.264058 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -13.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -230.043829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.043829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.043829 (E_RNA) where: Base-Base interactions energy: -100.644 where: short stacking energy: -54.447 Base-Backbone interact. energy: -1.435 local terms energy: -127.964524 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: 7.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -285.098760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.098760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.098760 (E_RNA) where: Base-Base interactions energy: -140.952 where: short stacking energy: -99.309 Base-Backbone interact. energy: -0.452 local terms energy: -143.694122 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -12.736 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: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -264.467968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.467968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.467968 (E_RNA) where: Base-Base interactions energy: -143.351 where: short stacking energy: -85.144 Base-Backbone interact. energy: 0.147 local terms energy: -121.263322 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -3.403 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: 19 Temperature: 0.900000 Total energy: -719.033277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.033277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.033277 (E_RNA) where: Base-Base interactions energy: -480.328 where: short stacking energy: -233.305 Base-Backbone interact. energy: -0.259 local terms energy: -238.445901 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -62.124 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: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -600.523441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.523441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.523441 (E_RNA) where: Base-Base interactions energy: -382.431 where: short stacking energy: -197.868 Base-Backbone interact. energy: -0.179 local terms energy: -217.913360 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -610.421512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.421512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.421512 (E_RNA) where: Base-Base interactions energy: -391.451 where: short stacking energy: -181.544 Base-Backbone interact. energy: -0.307 local terms energy: -218.663614 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -30.705 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: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -584.125472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.125472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.125472 (E_RNA) where: Base-Base interactions energy: -383.838 where: short stacking energy: -161.133 Base-Backbone interact. energy: 2.206 local terms energy: -202.493059 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -39.194 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: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -533.787176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.787176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.787176 (E_RNA) where: Base-Base interactions energy: -338.452 where: short stacking energy: -144.920 Base-Backbone interact. energy: -0.540 local terms energy: -194.795697 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -35.721 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: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -427.694410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.694410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.694410 (E_RNA) where: Base-Base interactions energy: -253.824 where: short stacking energy: -119.301 Base-Backbone interact. energy: -1.118 local terms energy: -172.752766 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -312.820823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.820823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.820823 (E_RNA) where: Base-Base interactions energy: -163.778 where: short stacking energy: -106.891 Base-Backbone interact. energy: -0.967 local terms energy: -148.075438 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -13.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -311.213131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.213131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.213131 (E_RNA) where: Base-Base interactions energy: -161.398 where: short stacking energy: -120.027 Base-Backbone interact. energy: 0.243 local terms energy: -150.057316 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -250.767980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.767980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.767980 (E_RNA) where: Base-Base interactions energy: -100.273 where: short stacking energy: -66.672 Base-Backbone interact. energy: -1.601 local terms energy: -148.894371 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -9.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -266.695458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.695458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.695458 (E_RNA) where: Base-Base interactions energy: -152.856 where: short stacking energy: -80.812 Base-Backbone interact. energy: 1.710 local terms energy: -115.549081 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -3.887 tors. eta vs tors. theta energy: -10.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -711.556800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.556800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.556800 (E_RNA) where: Base-Base interactions energy: -473.520 where: short stacking energy: -223.799 Base-Backbone interact. energy: -0.561 local terms energy: -237.475605 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -34.773 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: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -627.752161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.752161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.752161 (E_RNA) where: Base-Base interactions energy: -404.889 where: short stacking energy: -188.163 Base-Backbone interact. energy: -0.292 local terms energy: -222.571529 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -54.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -635.981454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.981454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.981454 (E_RNA) where: Base-Base interactions energy: -429.061 where: short stacking energy: -187.874 Base-Backbone interact. energy: -2.835 local terms energy: -204.084769 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -52.435 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: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -584.574433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.574433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.574433 (E_RNA) where: Base-Base interactions energy: -374.768 where: short stacking energy: -162.874 Base-Backbone interact. energy: -2.292 local terms energy: -207.514562 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -31.161 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: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -546.403239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.403239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.403239 (E_RNA) where: Base-Base interactions energy: -370.395 where: short stacking energy: -153.251 Base-Backbone interact. energy: -0.766 local terms energy: -175.242628 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -36.818 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: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -417.498577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.498577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.498577 (E_RNA) where: Base-Base interactions energy: -268.056 where: short stacking energy: -131.297 Base-Backbone interact. energy: -1.129 local terms energy: -148.313955 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -18.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -324.562060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.562060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.562060 (E_RNA) where: Base-Base interactions energy: -162.120 where: short stacking energy: -84.413 Base-Backbone interact. energy: -0.737 local terms energy: -161.705611 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -11.357 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: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -321.272491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.272491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.272491 (E_RNA) where: Base-Base interactions energy: -175.017 where: short stacking energy: -108.327 Base-Backbone interact. energy: 1.555 local terms energy: -147.810477 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -15.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -299.905708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.905708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.905708 (E_RNA) where: Base-Base interactions energy: -161.254 where: short stacking energy: -85.910 Base-Backbone interact. energy: 0.308 local terms energy: -138.959604 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -12.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -213.656262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.656262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.656262 (E_RNA) where: Base-Base interactions energy: -84.893 where: short stacking energy: -50.160 Base-Backbone interact. energy: -0.762 local terms energy: -128.001036 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -18.314 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: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -696.351390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.351390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.351390 (E_RNA) where: Base-Base interactions energy: -467.228 where: short stacking energy: -217.275 Base-Backbone interact. energy: -1.758 local terms energy: -227.365105 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -54.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -667.612749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.612749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.612749 (E_RNA) where: Base-Base interactions energy: -446.640 where: short stacking energy: -185.330 Base-Backbone interact. energy: -4.212 local terms energy: -216.760735 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -609.025107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.025107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.025107 (E_RNA) where: Base-Base interactions energy: -397.342 where: short stacking energy: -194.805 Base-Backbone interact. energy: -0.623 local terms energy: -211.060327 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -58.562 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: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -569.645606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.645606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.645606 (E_RNA) where: Base-Base interactions energy: -370.921 where: short stacking energy: -173.526 Base-Backbone interact. energy: -2.079 local terms energy: -196.645895 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -40.372 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: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -583.546978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.546978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.546978 (E_RNA) where: Base-Base interactions energy: -393.011 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.747 local terms energy: -189.788314 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -398.892345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.892345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.892345 (E_RNA) where: Base-Base interactions energy: -241.224 where: short stacking energy: -117.167 Base-Backbone interact. energy: -1.687 local terms energy: -155.980764 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -11.877 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: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -306.595206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.595206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.595206 (E_RNA) where: Base-Base interactions energy: -153.838 where: short stacking energy: -100.320 Base-Backbone interact. energy: -0.389 local terms energy: -152.368838 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -12.762 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: 21 Temperature: 1.250000 Total energy: -325.644624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.644624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.644624 (E_RNA) where: Base-Base interactions energy: -167.622 where: short stacking energy: -114.348 Base-Backbone interact. energy: -0.260 local terms energy: -157.763164 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -20.746 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: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -313.229596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.229596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.229596 (E_RNA) where: Base-Base interactions energy: -154.349 where: short stacking energy: -84.911 Base-Backbone interact. energy: -0.596 local terms energy: -158.284415 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -11.882 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: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -273.601957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.601957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.601957 (E_RNA) where: Base-Base interactions energy: -146.302 where: short stacking energy: -87.103 Base-Backbone interact. energy: -0.901 local terms energy: -126.399042 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -6.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -713.758066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.758066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.758066 (E_RNA) where: Base-Base interactions energy: -480.620 where: short stacking energy: -229.775 Base-Backbone interact. energy: 0.168 local terms energy: -233.305848 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -48.848 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -56.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -672.289576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.289576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.289576 (E_RNA) where: Base-Base interactions energy: -448.560 where: short stacking energy: -199.834 Base-Backbone interact. energy: -0.440 local terms energy: -223.289492 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -34.725 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -635.294006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.294006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.294006 (E_RNA) where: Base-Base interactions energy: -399.968 where: short stacking energy: -189.795 Base-Backbone interact. energy: -0.529 local terms energy: -234.796295 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -61.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -582.681435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.681435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.681435 (E_RNA) where: Base-Base interactions energy: -383.129 where: short stacking energy: -146.086 Base-Backbone interact. energy: -3.125 local terms energy: -196.427611 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -31.318 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: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -569.968437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.968437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.968437 (E_RNA) where: Base-Base interactions energy: -362.354 where: short stacking energy: -153.434 Base-Backbone interact. energy: -0.563 local terms energy: -207.051299 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -415.152079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.152079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.152079 (E_RNA) where: Base-Base interactions energy: -242.727 where: short stacking energy: -127.754 Base-Backbone interact. energy: -1.702 local terms energy: -170.723156 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -17.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -363.297773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.297773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.297773 (E_RNA) where: Base-Base interactions energy: -198.736 where: short stacking energy: -118.749 Base-Backbone interact. energy: 0.320 local terms energy: -164.882228 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -21.451 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: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -299.140014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.140014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.140014 (E_RNA) where: Base-Base interactions energy: -161.862 where: short stacking energy: -93.715 Base-Backbone interact. energy: -0.430 local terms energy: -136.847369 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -12.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -268.767052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.767052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.767052 (E_RNA) where: Base-Base interactions energy: -136.037 where: short stacking energy: -89.234 Base-Backbone interact. energy: -0.717 local terms energy: -132.012918 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -24.129 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: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -307.538761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.538761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.538761 (E_RNA) where: Base-Base interactions energy: -162.414 where: short stacking energy: -90.185 Base-Backbone interact. energy: -0.965 local terms energy: -144.159174 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -23.636 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: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -720.960231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.960231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.960231 (E_RNA) where: Base-Base interactions energy: -477.695 where: short stacking energy: -229.322 Base-Backbone interact. energy: -1.599 local terms energy: -241.666948 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -65.549 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: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -655.966026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.966026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.966026 (E_RNA) where: Base-Base interactions energy: -439.115 where: short stacking energy: -198.236 Base-Backbone interact. energy: -1.393 local terms energy: -215.458093 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -51.507 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: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -649.516180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.516180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.516180 (E_RNA) where: Base-Base interactions energy: -424.129 where: short stacking energy: -212.719 Base-Backbone interact. energy: -1.706 local terms energy: -223.681113 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -60.788 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: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -587.709560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.709560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.709560 (E_RNA) where: Base-Base interactions energy: -381.881 where: short stacking energy: -178.996 Base-Backbone interact. energy: -1.735 local terms energy: -204.093394 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -41.973 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: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -545.503249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.503249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.503249 (E_RNA) where: Base-Base interactions energy: -349.080 where: short stacking energy: -160.101 Base-Backbone interact. energy: -1.229 local terms energy: -195.194774 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -33.360 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: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -357.324724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.324724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.324724 (E_RNA) where: Base-Base interactions energy: -189.791 where: short stacking energy: -104.044 Base-Backbone interact. energy: -0.063 local terms energy: -167.470716 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -17.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -376.766597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.766597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.766597 (E_RNA) where: Base-Base interactions energy: -214.805 where: short stacking energy: -97.825 Base-Backbone interact. energy: -0.388 local terms energy: -161.574066 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -16.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -312.747162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.747162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.747162 (E_RNA) where: Base-Base interactions energy: -144.928 where: short stacking energy: -93.677 Base-Backbone interact. energy: 0.049 local terms energy: -167.867955 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -15.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -233.372980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.372980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.372980 (E_RNA) where: Base-Base interactions energy: -96.738 where: short stacking energy: -58.343 Base-Backbone interact. energy: 0.480 local terms energy: -137.115775 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: 4.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -273.245367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.245367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.245367 (E_RNA) where: Base-Base interactions energy: -139.464 where: short stacking energy: -82.469 Base-Backbone interact. energy: -0.768 local terms energy: -133.013001 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: 2.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -696.344965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.344965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.344965 (E_RNA) where: Base-Base interactions energy: -469.981 where: short stacking energy: -215.024 Base-Backbone interact. energy: -1.930 local terms energy: -224.434153 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -38.832 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: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -680.405652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.405652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.405652 (E_RNA) where: Base-Base interactions energy: -453.082 where: short stacking energy: -214.997 Base-Backbone interact. energy: -0.863 local terms energy: -226.460851 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -54.118 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -59.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -633.475135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.475135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.475135 (E_RNA) where: Base-Base interactions energy: -408.020 where: short stacking energy: -200.929 Base-Backbone interact. energy: -1.038 local terms energy: -224.417310 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -58.349 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: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -622.229516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.229516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.229516 (E_RNA) where: Base-Base interactions energy: -408.004 where: short stacking energy: -188.189 Base-Backbone interact. energy: -2.224 local terms energy: -212.001182 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -48.372 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -48.685 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: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -544.479914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.479914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.479914 (E_RNA) where: Base-Base interactions energy: -339.223 where: short stacking energy: -169.903 Base-Backbone interact. energy: 0.044 local terms energy: -205.301102 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -21.892 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: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -364.155164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.155164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.155164 (E_RNA) where: Base-Base interactions energy: -208.171 where: short stacking energy: -106.272 Base-Backbone interact. energy: 1.807 local terms energy: -157.791602 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -14.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -376.562383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.562383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.562383 (E_RNA) where: Base-Base interactions energy: -207.427 where: short stacking energy: -110.279 Base-Backbone interact. energy: -1.075 local terms energy: -168.060415 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -20.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -363.581785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.581785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.581785 (E_RNA) where: Base-Base interactions energy: -220.827 where: short stacking energy: -123.964 Base-Backbone interact. energy: -1.137 local terms energy: -141.617960 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -19.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -276.339749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.339749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.339749 (E_RNA) where: Base-Base interactions energy: -135.424 where: short stacking energy: -78.708 Base-Backbone interact. energy: -2.171 local terms energy: -138.744344 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: 0.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -220.088730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.088730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.088730 (E_RNA) where: Base-Base interactions energy: -94.232 where: short stacking energy: -72.978 Base-Backbone interact. energy: -0.635 local terms energy: -125.221373 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -11.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -730.063400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.063400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.063400 (E_RNA) where: Base-Base interactions energy: -488.590 where: short stacking energy: -221.008 Base-Backbone interact. energy: -2.429 local terms energy: -239.044473 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -58.050 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: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -682.959800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.959800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.959800 (E_RNA) where: Base-Base interactions energy: -466.122 where: short stacking energy: -227.104 Base-Backbone interact. energy: -1.636 local terms energy: -215.201684 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -60.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -635.330480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.330480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.330480 (E_RNA) where: Base-Base interactions energy: -421.120 where: short stacking energy: -195.666 Base-Backbone interact. energy: -0.326 local terms energy: -213.884548 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -51.099 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: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -621.515193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.515193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.515193 (E_RNA) where: Base-Base interactions energy: -413.906 where: short stacking energy: -195.737 Base-Backbone interact. energy: -1.681 local terms energy: -205.928068 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -509.551922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.551922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.551922 (E_RNA) where: Base-Base interactions energy: -312.614 where: short stacking energy: -136.802 Base-Backbone interact. energy: -0.713 local terms energy: -196.224673 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -29.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -415.048848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.048848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.048848 (E_RNA) where: Base-Base interactions energy: -230.193 where: short stacking energy: -147.756 Base-Backbone interact. energy: -0.531 local terms energy: -184.324687 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -319.652289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.652289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.652289 (E_RNA) where: Base-Base interactions energy: -176.281 where: short stacking energy: -105.897 Base-Backbone interact. energy: 0.603 local terms energy: -143.974436 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -21.996 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: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -359.043451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.043451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.043451 (E_RNA) where: Base-Base interactions energy: -206.825 where: short stacking energy: -101.406 Base-Backbone interact. energy: 3.257 local terms energy: -155.475331 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -8.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -299.972823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.972823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.972823 (E_RNA) where: Base-Base interactions energy: -158.081 where: short stacking energy: -88.626 Base-Backbone interact. energy: -0.493 local terms energy: -141.398886 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -19.517 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: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -230.906465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.906465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.906465 (E_RNA) where: Base-Base interactions energy: -89.449 where: short stacking energy: -57.417 Base-Backbone interact. energy: -0.964 local terms energy: -140.493386 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: 3.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -730.974680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.974680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.974680 (E_RNA) where: Base-Base interactions energy: -492.290 where: short stacking energy: -231.108 Base-Backbone interact. energy: -1.094 local terms energy: -237.591043 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -65.056 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: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -668.820257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.820257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.820257 (E_RNA) where: Base-Base interactions energy: -442.376 where: short stacking energy: -208.104 Base-Backbone interact. energy: -0.869 local terms energy: -225.575656 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -53.843 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: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -646.181233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.181233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.181233 (E_RNA) where: Base-Base interactions energy: -423.871 where: short stacking energy: -188.681 Base-Backbone interact. energy: -0.408 local terms energy: -221.902908 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -47.701 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: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -617.467212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.467212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.467212 (E_RNA) where: Base-Base interactions energy: -403.757 where: short stacking energy: -178.013 Base-Backbone interact. energy: 1.605 local terms energy: -215.316005 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -28.068 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: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -511.606142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.606142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.606142 (E_RNA) where: Base-Base interactions energy: -315.638 where: short stacking energy: -151.766 Base-Backbone interact. energy: -0.162 local terms energy: -195.805573 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -27.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -400.025702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.025702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.025702 (E_RNA) where: Base-Base interactions energy: -226.615 where: short stacking energy: -127.837 Base-Backbone interact. energy: -0.486 local terms energy: -172.924942 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -26.627 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: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -370.479984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.479984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.479984 (E_RNA) where: Base-Base interactions energy: -214.556 where: short stacking energy: -103.242 Base-Backbone interact. energy: -0.253 local terms energy: -155.670507 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -14.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -329.477782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.477782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.477782 (E_RNA) where: Base-Base interactions energy: -179.357 where: short stacking energy: -90.221 Base-Backbone interact. energy: 1.084 local terms energy: -151.204663 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -12.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -349.692005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.692005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.692005 (E_RNA) where: Base-Base interactions energy: -202.165 where: short stacking energy: -108.836 Base-Backbone interact. energy: 2.788 local terms energy: -150.315001 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -16.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -212.107097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.107097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.107097 (E_RNA) where: Base-Base interactions energy: -86.523 where: short stacking energy: -70.541 Base-Backbone interact. energy: -1.213 local terms energy: -124.370879 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: 6.409 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: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -743.790571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.790571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.790571 (E_RNA) where: Base-Base interactions energy: -510.590 where: short stacking energy: -231.540 Base-Backbone interact. energy: 0.124 local terms energy: -233.324723 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -63.834 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: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -695.182423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.182423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.182423 (E_RNA) where: Base-Base interactions energy: -456.546 where: short stacking energy: -211.370 Base-Backbone interact. energy: -1.091 local terms energy: -237.544810 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -54.443 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -57.565 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: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -625.490918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.490918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.490918 (E_RNA) where: Base-Base interactions energy: -408.596 where: short stacking energy: -183.953 Base-Backbone interact. energy: -0.766 local terms energy: -216.129286 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -626.168170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.168170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.168170 (E_RNA) where: Base-Base interactions energy: -413.326 where: short stacking energy: -182.488 Base-Backbone interact. energy: -1.395 local terms energy: -211.447098 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -517.252553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.252553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.252553 (E_RNA) where: Base-Base interactions energy: -304.413 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.582 local terms energy: -212.257730 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -381.448799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.448799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.448799 (E_RNA) where: Base-Base interactions energy: -198.666 where: short stacking energy: -121.351 Base-Backbone interact. energy: -0.046 local terms energy: -182.736241 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -19.197 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: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -350.004295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.004295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.004295 (E_RNA) where: Base-Base interactions energy: -190.399 where: short stacking energy: -107.287 Base-Backbone interact. energy: -0.892 local terms energy: -158.713158 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -354.323187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.323187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.323187 (E_RNA) where: Base-Base interactions energy: -194.906 where: short stacking energy: -110.335 Base-Backbone interact. energy: -0.244 local terms energy: -159.173398 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -18.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -283.357893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.357893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.357893 (E_RNA) where: Base-Base interactions energy: -135.941 where: short stacking energy: -75.948 Base-Backbone interact. energy: 0.507 local terms energy: -147.924290 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -4.584 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: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -198.479735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.479735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.479735 (E_RNA) where: Base-Base interactions energy: -65.821 where: short stacking energy: -58.167 Base-Backbone interact. energy: -1.255 local terms energy: -131.403740 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: 2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -747.648433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.648433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.648433 (E_RNA) where: Base-Base interactions energy: -495.614 where: short stacking energy: -229.849 Base-Backbone interact. energy: -1.589 local terms energy: -250.445930 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -55.169 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -63.344 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: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -693.314060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.314060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.314060 (E_RNA) where: Base-Base interactions energy: -457.618 where: short stacking energy: -205.795 Base-Backbone interact. energy: 0.628 local terms energy: -236.324030 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -63.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -640.665396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.665396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.665396 (E_RNA) where: Base-Base interactions energy: -410.874 where: short stacking energy: -194.488 Base-Backbone interact. energy: -2.371 local terms energy: -227.420915 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -60.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -605.503490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.503490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.503490 (E_RNA) where: Base-Base interactions energy: -424.713 where: short stacking energy: -187.135 Base-Backbone interact. energy: -1.183 local terms energy: -179.607467 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -42.749 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: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -533.692784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.692784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.692784 (E_RNA) where: Base-Base interactions energy: -329.274 where: short stacking energy: -149.769 Base-Backbone interact. energy: -0.225 local terms energy: -204.193015 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -372.682288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.682288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.682288 (E_RNA) where: Base-Base interactions energy: -206.657 where: short stacking energy: -124.457 Base-Backbone interact. energy: -0.402 local terms energy: -165.623674 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -28.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -346.620019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.620019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.620019 (E_RNA) where: Base-Base interactions energy: -182.533 where: short stacking energy: -106.718 Base-Backbone interact. energy: 0.516 local terms energy: -164.603184 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -29.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -348.908984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.908984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.908984 (E_RNA) where: Base-Base interactions energy: -186.427 where: short stacking energy: -118.441 Base-Backbone interact. energy: 1.795 local terms energy: -164.277420 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -23.872 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: 28 Temperature: 1.300000 Total energy: -308.120236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.120236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.120236 (E_RNA) where: Base-Base interactions energy: -160.877 where: short stacking energy: -81.110 Base-Backbone interact. energy: -1.948 local terms energy: -145.295827 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -9.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -199.441086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.441086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.441086 (E_RNA) where: Base-Base interactions energy: -77.833 where: short stacking energy: -69.671 Base-Backbone interact. energy: -0.790 local terms energy: -120.817324 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -0.030 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: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -741.339489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.339489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.339489 (E_RNA) where: Base-Base interactions energy: -513.180 where: short stacking energy: -243.964 Base-Backbone interact. energy: -1.138 local terms energy: -227.021430 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -64.357 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: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -686.380666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.380666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.380666 (E_RNA) where: Base-Base interactions energy: -448.451 where: short stacking energy: -207.083 Base-Backbone interact. energy: -1.195 local terms energy: -236.735230 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -54.512 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -58.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -636.482217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.482217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.482217 (E_RNA) where: Base-Base interactions energy: -409.299 where: short stacking energy: -209.746 Base-Backbone interact. energy: -0.454 local terms energy: -226.728818 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -62.505 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: 29 Temperature: 1.050000 Total energy: -639.840579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.840579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.840579 (E_RNA) where: Base-Base interactions energy: -426.231 where: short stacking energy: -205.544 Base-Backbone interact. energy: -1.881 local terms energy: -211.728455 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -518.796969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.796969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.796969 (E_RNA) where: Base-Base interactions energy: -323.907 where: short stacking energy: -146.506 Base-Backbone interact. energy: -2.192 local terms energy: -192.698042 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -35.819 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: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -398.561545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.561545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.561545 (E_RNA) where: Base-Base interactions energy: -219.130 where: short stacking energy: -120.419 Base-Backbone interact. energy: -1.977 local terms energy: -177.455137 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -23.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -368.257756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.257756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.257756 (E_RNA) where: Base-Base interactions energy: -206.222 where: short stacking energy: -134.003 Base-Backbone interact. energy: -0.792 local terms energy: -161.244429 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -23.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -302.964014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.964014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.964014 (E_RNA) where: Base-Base interactions energy: -163.047 where: short stacking energy: -106.418 Base-Backbone interact. energy: 4.439 local terms energy: -144.356342 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -8.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -307.392411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.392411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.392411 (E_RNA) where: Base-Base interactions energy: -155.897 where: short stacking energy: -90.911 Base-Backbone interact. energy: -0.667 local terms energy: -150.829366 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -6.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -218.040917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.040917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.040917 (E_RNA) where: Base-Base interactions energy: -80.369 where: short stacking energy: -77.801 Base-Backbone interact. energy: -0.124 local terms energy: -137.548637 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: 2.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -731.315479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.315479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.315479 (E_RNA) where: Base-Base interactions energy: -490.542 where: short stacking energy: -233.821 Base-Backbone interact. energy: -0.727 local terms energy: -240.045793 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -59.464 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: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -686.399467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.399467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.399467 (E_RNA) where: Base-Base interactions energy: -453.332 where: short stacking energy: -204.972 Base-Backbone interact. energy: -0.233 local terms energy: -232.835094 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -60.302 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: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -619.888114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.888114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.888114 (E_RNA) where: Base-Base interactions energy: -398.144 where: short stacking energy: -189.047 Base-Backbone interact. energy: 0.355 local terms energy: -222.098240 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -55.327 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: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -643.335962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.335962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.335962 (E_RNA) where: Base-Base interactions energy: -427.660 where: short stacking energy: -189.067 Base-Backbone interact. energy: -1.990 local terms energy: -213.685834 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -515.258363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.258363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.258363 (E_RNA) where: Base-Base interactions energy: -325.594 where: short stacking energy: -151.301 Base-Backbone interact. energy: -0.840 local terms energy: -188.824200 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -371.418251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.418251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.418251 (E_RNA) where: Base-Base interactions energy: -197.991 where: short stacking energy: -133.668 Base-Backbone interact. energy: -0.536 local terms energy: -172.891509 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -385.506029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.506029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.506029 (E_RNA) where: Base-Base interactions energy: -196.320 where: short stacking energy: -119.112 Base-Backbone interact. energy: -1.430 local terms energy: -187.756011 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -31.678 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: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -311.686659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.686659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.686659 (E_RNA) where: Base-Base interactions energy: -165.260 where: short stacking energy: -99.943 Base-Backbone interact. energy: -1.370 local terms energy: -145.056217 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -12.341 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: 30 Temperature: 1.300000 Total energy: -290.045544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.045544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.045544 (E_RNA) where: Base-Base interactions energy: -142.434 where: short stacking energy: -92.638 Base-Backbone interact. energy: -2.457 local terms energy: -145.153783 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -9.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -208.103307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.103307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.103307 (E_RNA) where: Base-Base interactions energy: -84.195 where: short stacking energy: -68.851 Base-Backbone interact. energy: 0.309 local terms energy: -124.217656 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: 1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -749.054325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.054325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.054325 (E_RNA) where: Base-Base interactions energy: -506.849 where: short stacking energy: -234.382 Base-Backbone interact. energy: -1.412 local terms energy: -240.793063 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -64.688 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: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -678.450431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.450431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.450431 (E_RNA) where: Base-Base interactions energy: -441.637 where: short stacking energy: -198.089 Base-Backbone interact. energy: -0.914 local terms energy: -235.899440 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -52.732 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -60.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -639.191718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.191718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.191718 (E_RNA) where: Base-Base interactions energy: -423.294 where: short stacking energy: -206.600 Base-Backbone interact. energy: -1.604 local terms energy: -214.293759 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -59.666 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: 31 Temperature: 1.050000 Total energy: -634.800111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.800111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.800111 (E_RNA) where: Base-Base interactions energy: -430.967 where: short stacking energy: -188.357 Base-Backbone interact. energy: -1.958 local terms energy: -201.875132 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -46.349 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: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -527.812219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.812219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.812219 (E_RNA) where: Base-Base interactions energy: -335.763 where: short stacking energy: -152.525 Base-Backbone interact. energy: -3.450 local terms energy: -188.598668 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -381.931507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.931507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.931507 (E_RNA) where: Base-Base interactions energy: -210.440 where: short stacking energy: -145.398 Base-Backbone interact. energy: -1.101 local terms energy: -170.391140 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -25.407 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: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -366.073281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.073281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.073281 (E_RNA) where: Base-Base interactions energy: -196.632 where: short stacking energy: -117.033 Base-Backbone interact. energy: -0.246 local terms energy: -169.195021 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -315.786339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.786339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.786339 (E_RNA) where: Base-Base interactions energy: -159.637 where: short stacking energy: -75.159 Base-Backbone interact. energy: -0.812 local terms energy: -155.337354 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -10.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -269.492201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.492201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.492201 (E_RNA) where: Base-Base interactions energy: -113.232 where: short stacking energy: -70.427 Base-Backbone interact. energy: 3.410 local terms energy: -159.670532 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -10.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -207.416938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.416938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.416938 (E_RNA) where: Base-Base interactions energy: -83.667 where: short stacking energy: -68.093 Base-Backbone interact. energy: 0.303 local terms energy: -124.052874 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -0.131 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: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -702.320056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.320056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.320056 (E_RNA) where: Base-Base interactions energy: -462.734 where: short stacking energy: -214.721 Base-Backbone interact. energy: -0.289 local terms energy: -239.296884 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -69.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -707.032761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.032761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.032761 (E_RNA) where: Base-Base interactions energy: -482.324 where: short stacking energy: -208.136 Base-Backbone interact. energy: -1.785 local terms energy: -222.923742 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -57.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -650.728042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.728042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.728042 (E_RNA) where: Base-Base interactions energy: -426.263 where: short stacking energy: -194.712 Base-Backbone interact. energy: -0.245 local terms energy: -224.220403 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -613.318452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.318452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.318452 (E_RNA) where: Base-Base interactions energy: -397.742 where: short stacking energy: -182.627 Base-Backbone interact. energy: -1.162 local terms energy: -214.414211 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -500.191085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.191085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.191085 (E_RNA) where: Base-Base interactions energy: -319.347 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.841 local terms energy: -180.002723 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -47.123 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: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -375.279530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.279530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.279530 (E_RNA) where: Base-Base interactions energy: -186.789 where: short stacking energy: -114.950 Base-Backbone interact. energy: -0.664 local terms energy: -187.826912 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -25.703 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: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -361.367226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.367226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.367226 (E_RNA) where: Base-Base interactions energy: -186.229 where: short stacking energy: -114.386 Base-Backbone interact. energy: -1.031 local terms energy: -174.107111 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -20.589 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: 32 Temperature: 1.250000 Total energy: -316.129440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.129440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.129440 (E_RNA) where: Base-Base interactions energy: -152.744 where: short stacking energy: -81.947 Base-Backbone interact. energy: -2.061 local terms energy: -161.324030 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -9.907 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: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -255.882685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.882685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.882685 (E_RNA) where: Base-Base interactions energy: -131.996 where: short stacking energy: -72.235 Base-Backbone interact. energy: 2.462 local terms energy: -126.348033 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -229.342945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.342945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.342945 (E_RNA) where: Base-Base interactions energy: -91.560 where: short stacking energy: -70.520 Base-Backbone interact. energy: -0.697 local terms energy: -137.086632 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -9.942 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: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -702.829958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.829958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.829958 (E_RNA) where: Base-Base interactions energy: -464.364 where: short stacking energy: -215.948 Base-Backbone interact. energy: -0.813 local terms energy: -237.652326 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -62.168 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: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -725.420062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.420062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.420062 (E_RNA) where: Base-Base interactions energy: -483.222 where: short stacking energy: -223.401 Base-Backbone interact. energy: -1.661 local terms energy: -240.536911 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -54.279 flat angles P-C4'-P energy: -42.708 tors. eta vs tors. theta energy: -58.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -675.588857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.588857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.588857 (E_RNA) where: Base-Base interactions energy: -474.359 where: short stacking energy: -211.308 Base-Backbone interact. energy: -0.489 local terms energy: -200.741007 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -54.592 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: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -633.306835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.306835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.306835 (E_RNA) where: Base-Base interactions energy: -406.005 where: short stacking energy: -188.658 Base-Backbone interact. energy: 1.697 local terms energy: -228.998694 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -52.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -510.023538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.023538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.023538 (E_RNA) where: Base-Base interactions energy: -324.759 where: short stacking energy: -148.206 Base-Backbone interact. energy: -1.645 local terms energy: -183.619505 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -34.561 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: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -391.306352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.306352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.306352 (E_RNA) where: Base-Base interactions energy: -220.824 where: short stacking energy: -135.573 Base-Backbone interact. energy: -0.863 local terms energy: -169.618807 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -29.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -345.638134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.638134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.638134 (E_RNA) where: Base-Base interactions energy: -201.331 where: short stacking energy: -104.083 Base-Backbone interact. energy: 0.301 local terms energy: -144.608052 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -9.136 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: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -353.747292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.747292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.747292 (E_RNA) where: Base-Base interactions energy: -202.446 where: short stacking energy: -96.530 Base-Backbone interact. energy: -0.079 local terms energy: -151.222133 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -210.614652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.614652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.614652 (E_RNA) where: Base-Base interactions energy: -71.805 where: short stacking energy: -58.027 Base-Backbone interact. energy: 1.443 local terms energy: -140.252483 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -2.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -197.557956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.557956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.557956 (E_RNA) where: Base-Base interactions energy: -56.074 where: short stacking energy: -33.446 Base-Backbone interact. energy: -0.767 local terms energy: -140.717393 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -4.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -725.066532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.066532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.066532 (E_RNA) where: Base-Base interactions energy: -491.452 where: short stacking energy: -220.138 Base-Backbone interact. energy: -2.111 local terms energy: -231.503358 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -59.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -710.055605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.055605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.055605 (E_RNA) where: Base-Base interactions energy: -470.715 where: short stacking energy: -218.335 Base-Backbone interact. energy: -0.643 local terms energy: -238.697606 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -69.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -690.953629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.953629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.953629 (E_RNA) where: Base-Base interactions energy: -458.069 where: short stacking energy: -202.871 Base-Backbone interact. energy: -1.958 local terms energy: -230.926454 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -48.373 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: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -626.089368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.089368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.089368 (E_RNA) where: Base-Base interactions energy: -412.082 where: short stacking energy: -177.358 Base-Backbone interact. energy: -2.746 local terms energy: -211.260476 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -51.081 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: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -536.791880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.791880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.791880 (E_RNA) where: Base-Base interactions energy: -346.651 where: short stacking energy: -152.568 Base-Backbone interact. energy: 1.634 local terms energy: -191.774640 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -54.215 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -43.725 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: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -389.016569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.016569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.016569 (E_RNA) where: Base-Base interactions energy: -202.095 where: short stacking energy: -124.455 Base-Backbone interact. energy: -1.068 local terms energy: -185.853480 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -386.508819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.508819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.508819 (E_RNA) where: Base-Base interactions energy: -215.789 where: short stacking energy: -106.791 Base-Backbone interact. energy: -0.221 local terms energy: -170.499665 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -14.455 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: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -340.018703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.018703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.018703 (E_RNA) where: Base-Base interactions energy: -196.258 where: short stacking energy: -106.349 Base-Backbone interact. energy: -1.308 local terms energy: -142.452605 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -10.406 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: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -236.391184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.391184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.391184 (E_RNA) where: Base-Base interactions energy: -81.448 where: short stacking energy: -77.896 Base-Backbone interact. energy: 0.308 local terms energy: -155.251110 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -5.555 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: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -210.006810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.006810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.006810 (E_RNA) where: Base-Base interactions energy: -75.623 where: short stacking energy: -60.649 Base-Backbone interact. energy: 1.045 local terms energy: -135.428761 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: 2.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -721.213838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.213838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.213838 (E_RNA) where: Base-Base interactions energy: -489.925 where: short stacking energy: -221.247 Base-Backbone interact. energy: -2.371 local terms energy: -228.917872 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -59.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -689.700855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.700855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.700855 (E_RNA) where: Base-Base interactions energy: -478.106 where: short stacking energy: -211.998 Base-Backbone interact. energy: -0.828 local terms energy: -210.766695 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -58.191 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: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -687.267152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.267152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.267152 (E_RNA) where: Base-Base interactions energy: -454.657 where: short stacking energy: -205.578 Base-Backbone interact. energy: -0.506 local terms energy: -232.103882 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -40.389 tors. eta vs tors. theta energy: -56.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -645.702277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.702277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.702277 (E_RNA) where: Base-Base interactions energy: -412.767 where: short stacking energy: -211.071 Base-Backbone interact. energy: -0.104 local terms energy: -232.831534 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -59.828 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: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -585.341843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.341843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.341843 (E_RNA) where: Base-Base interactions energy: -380.009 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.923 local terms energy: -204.409463 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -45.121 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: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -462.533387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.533387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.533387 (E_RNA) where: Base-Base interactions energy: -276.485 where: short stacking energy: -144.522 Base-Backbone interact. energy: 1.574 local terms energy: -187.622341 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -26.464 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: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -373.660856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.660856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.660856 (E_RNA) where: Base-Base interactions energy: -211.404 where: short stacking energy: -109.251 Base-Backbone interact. energy: -0.962 local terms energy: -161.294983 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -24.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -357.889182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.889182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.889182 (E_RNA) where: Base-Base interactions energy: -198.829 where: short stacking energy: -115.970 Base-Backbone interact. energy: -0.240 local terms energy: -158.820171 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -24.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -263.511712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.511712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.511712 (E_RNA) where: Base-Base interactions energy: -120.567 where: short stacking energy: -85.783 Base-Backbone interact. energy: 2.286 local terms energy: -145.231194 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -13.815 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: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -214.026176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.026176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.026176 (E_RNA) where: Base-Base interactions energy: -78.166 where: short stacking energy: -70.119 Base-Backbone interact. energy: -0.732 local terms energy: -135.128738 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -27.492 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: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -706.313947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.313947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.313947 (E_RNA) where: Base-Base interactions energy: -477.290 where: short stacking energy: -205.256 Base-Backbone interact. energy: -0.281 local terms energy: -228.742719 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -52.771 flat angles C4'-P-C4' energy: -50.861 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -56.689 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: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -703.112981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.112981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.112981 (E_RNA) where: Base-Base interactions energy: -481.382 where: short stacking energy: -229.943 Base-Backbone interact. energy: -0.438 local terms energy: -221.292217 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -63.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -692.578654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.578654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.578654 (E_RNA) where: Base-Base interactions energy: -457.650 where: short stacking energy: -223.351 Base-Backbone interact. energy: -0.208 local terms energy: -234.721436 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -56.566 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: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -625.547452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.547452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.547452 (E_RNA) where: Base-Base interactions energy: -412.997 where: short stacking energy: -199.954 Base-Backbone interact. energy: -1.095 local terms energy: -211.455859 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -593.944987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.944987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.944987 (E_RNA) where: Base-Base interactions energy: -379.926 where: short stacking energy: -168.203 Base-Backbone interact. energy: -0.665 local terms energy: -213.353147 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -477.206565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.206565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.206565 (E_RNA) where: Base-Base interactions energy: -295.735 where: short stacking energy: -149.039 Base-Backbone interact. energy: -0.780 local terms energy: -180.691441 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -23.810 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: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -388.910475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.910475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.910475 (E_RNA) where: Base-Base interactions energy: -221.475 where: short stacking energy: -136.305 Base-Backbone interact. energy: -0.644 local terms energy: -166.791859 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -27.438 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: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -356.222795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.222795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.222795 (E_RNA) where: Base-Base interactions energy: -185.310 where: short stacking energy: -100.893 Base-Backbone interact. energy: 1.881 local terms energy: -172.794347 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -11.925 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: 36 Temperature: 1.300000 Total energy: -254.048983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.048983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.048983 (E_RNA) where: Base-Base interactions energy: -119.884 where: short stacking energy: -71.226 Base-Backbone interact. energy: -0.429 local terms energy: -133.735293 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: 0.870 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: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -209.564743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.564743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.564743 (E_RNA) where: Base-Base interactions energy: -91.625 where: short stacking energy: -59.321 Base-Backbone interact. energy: -0.642 local terms energy: -117.297615 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: 0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -704.936317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.936317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.936317 (E_RNA) where: Base-Base interactions energy: -462.778 where: short stacking energy: -224.095 Base-Backbone interact. energy: -0.190 local terms energy: -241.968282 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -66.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -715.495412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.495412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.495412 (E_RNA) where: Base-Base interactions energy: -471.388 where: short stacking energy: -233.101 Base-Backbone interact. energy: -0.329 local terms energy: -243.778766 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -65.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -674.272353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.272353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.272353 (E_RNA) where: Base-Base interactions energy: -448.783 where: short stacking energy: -219.687 Base-Backbone interact. energy: -0.750 local terms energy: -224.738909 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -59.769 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: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -621.991770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.991770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.991770 (E_RNA) where: Base-Base interactions energy: -395.013 where: short stacking energy: -175.877 Base-Backbone interact. energy: -2.235 local terms energy: -224.743895 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -44.107 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: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -575.955983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.955983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.955983 (E_RNA) where: Base-Base interactions energy: -386.486 where: short stacking energy: -192.981 Base-Backbone interact. energy: -0.990 local terms energy: -188.480426 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -379.742669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.742669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.742669 (E_RNA) where: Base-Base interactions energy: -208.690 where: short stacking energy: -115.165 Base-Backbone interact. energy: -1.276 local terms energy: -169.776238 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -20.317 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: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -439.358194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.358194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.358194 (E_RNA) where: Base-Base interactions energy: -276.520 where: short stacking energy: -131.528 Base-Backbone interact. energy: -1.959 local terms energy: -160.879139 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -25.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -260.008780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.008780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.008780 (E_RNA) where: Base-Base interactions energy: -125.643 where: short stacking energy: -91.316 Base-Backbone interact. energy: -0.481 local terms energy: -133.885586 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -6.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -287.420732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.420732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.420732 (E_RNA) where: Base-Base interactions energy: -153.335 where: short stacking energy: -82.039 Base-Backbone interact. energy: -1.534 local terms energy: -132.551503 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -0.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -211.131623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.131623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.131623 (E_RNA) where: Base-Base interactions energy: -87.053 where: short stacking energy: -81.053 Base-Backbone interact. energy: -1.016 local terms energy: -123.062360 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -9.685 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: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -712.997983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.997983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.997983 (E_RNA) where: Base-Base interactions energy: -475.259 where: short stacking energy: -227.904 Base-Backbone interact. energy: -0.511 local terms energy: -237.228233 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -65.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -693.932794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.932794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.932794 (E_RNA) where: Base-Base interactions energy: -451.292 where: short stacking energy: -204.518 Base-Backbone interact. energy: -0.955 local terms energy: -241.686155 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -26.005 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: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -672.448643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.448643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.448643 (E_RNA) where: Base-Base interactions energy: -455.462 where: short stacking energy: -205.360 Base-Backbone interact. energy: -0.971 local terms energy: -216.016020 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -54.327 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: 38 Temperature: 1.050000 Total energy: -604.560273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.560273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.560273 (E_RNA) where: Base-Base interactions energy: -400.658 where: short stacking energy: -176.231 Base-Backbone interact. energy: 0.455 local terms energy: -204.357433 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -582.021651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.021651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.021651 (E_RNA) where: Base-Base interactions energy: -365.711 where: short stacking energy: -175.044 Base-Backbone interact. energy: 1.928 local terms energy: -218.239056 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -407.576879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.576879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.576879 (E_RNA) where: Base-Base interactions energy: -239.316 where: short stacking energy: -150.880 Base-Backbone interact. energy: 2.584 local terms energy: -170.844365 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -429.759666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.759666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.759666 (E_RNA) where: Base-Base interactions energy: -269.509 where: short stacking energy: -121.052 Base-Backbone interact. energy: 3.365 local terms energy: -163.615421 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -28.803 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: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -300.155021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.155021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.155021 (E_RNA) where: Base-Base interactions energy: -150.105 where: short stacking energy: -85.612 Base-Backbone interact. energy: -0.059 local terms energy: -149.990109 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -5.026 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: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -256.819907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.819907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.819907 (E_RNA) where: Base-Base interactions energy: -118.695 where: short stacking energy: -68.171 Base-Backbone interact. energy: 0.075 local terms energy: -138.200091 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -1.091 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: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -207.889961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.889961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.889961 (E_RNA) where: Base-Base interactions energy: -76.221 where: short stacking energy: -52.160 Base-Backbone interact. energy: -0.556 local terms energy: -131.113075 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -1.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -715.713483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.713483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.713483 (E_RNA) where: Base-Base interactions energy: -475.640 where: short stacking energy: -219.802 Base-Backbone interact. energy: -0.800 local terms energy: -239.273426 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -53.848 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -66.655 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: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -698.391263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.391263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.391263 (E_RNA) where: Base-Base interactions energy: -459.527 where: short stacking energy: -206.781 Base-Backbone interact. energy: -3.089 local terms energy: -235.775501 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -61.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -698.374416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.374416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.374416 (E_RNA) where: Base-Base interactions energy: -479.955 where: short stacking energy: -224.626 Base-Backbone interact. energy: -1.240 local terms energy: -217.179215 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -26.648 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: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -629.356009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.356009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.356009 (E_RNA) where: Base-Base interactions energy: -411.760 where: short stacking energy: -199.673 Base-Backbone interact. energy: -0.926 local terms energy: -216.669895 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -575.548102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.548102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.548102 (E_RNA) where: Base-Base interactions energy: -372.295 where: short stacking energy: -177.306 Base-Backbone interact. energy: -0.096 local terms energy: -203.157342 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -45.463 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: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -474.726465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.726465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.726465 (E_RNA) where: Base-Base interactions energy: -279.338 where: short stacking energy: -134.927 Base-Backbone interact. energy: -2.070 local terms energy: -193.318344 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -30.585 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: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -366.706149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.706149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.706149 (E_RNA) where: Base-Base interactions energy: -204.792 where: short stacking energy: -97.700 Base-Backbone interact. energy: 2.470 local terms energy: -164.384703 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -8.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -314.204592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.204592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.204592 (E_RNA) where: Base-Base interactions energy: -166.076 where: short stacking energy: -103.411 Base-Backbone interact. energy: -1.296 local terms energy: -146.832860 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -13.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -281.021419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.021419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.021419 (E_RNA) where: Base-Base interactions energy: -138.728 where: short stacking energy: -83.011 Base-Backbone interact. energy: -0.454 local terms energy: -141.839129 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -5.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -196.631545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.631545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.631545 (E_RNA) where: Base-Base interactions energy: -69.601 where: short stacking energy: -57.343 Base-Backbone interact. energy: 1.044 local terms energy: -128.074818 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -16.814 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: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -725.208309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.208309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.208309 (E_RNA) where: Base-Base interactions energy: -483.443 where: short stacking energy: -231.028 Base-Backbone interact. energy: -0.489 local terms energy: -241.275681 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -67.294 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: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -680.449942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.449942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.449942 (E_RNA) where: Base-Base interactions energy: -440.630 where: short stacking energy: -211.746 Base-Backbone interact. energy: -0.327 local terms energy: -239.493281 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -64.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -693.279471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.279471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.279471 (E_RNA) where: Base-Base interactions energy: -476.318 where: short stacking energy: -210.686 Base-Backbone interact. energy: -0.855 local terms energy: -216.106285 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -53.062 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: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -624.054850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.054850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.054850 (E_RNA) where: Base-Base interactions energy: -410.455 where: short stacking energy: -196.728 Base-Backbone interact. energy: -0.223 local terms energy: -213.376722 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -54.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -568.972934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.972934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.972934 (E_RNA) where: Base-Base interactions energy: -374.182 where: short stacking energy: -168.662 Base-Backbone interact. energy: 0.134 local terms energy: -194.925075 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -29.832 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: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -480.396292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.396292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.396292 (E_RNA) where: Base-Base interactions energy: -298.329 where: short stacking energy: -141.612 Base-Backbone interact. energy: 0.019 local terms energy: -182.085895 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -29.914 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: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -308.575461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.575461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.575461 (E_RNA) where: Base-Base interactions energy: -144.166 where: short stacking energy: -86.430 Base-Backbone interact. energy: -0.411 local terms energy: -163.998402 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -17.782 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: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -290.331147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.331147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.331147 (E_RNA) where: Base-Base interactions energy: -158.604 where: short stacking energy: -90.744 Base-Backbone interact. energy: -0.755 local terms energy: -130.972461 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -2.496 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: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -245.171053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.171053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.171053 (E_RNA) where: Base-Base interactions energy: -111.022 where: short stacking energy: -76.380 Base-Backbone interact. energy: 1.095 local terms energy: -135.244265 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -1.421 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: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -195.287217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.287217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.287217 (E_RNA) where: Base-Base interactions energy: -70.363 where: short stacking energy: -62.815 Base-Backbone interact. energy: 2.159 local terms energy: -127.082669 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: 2.505 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: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -723.195646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.195646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.195646 (E_RNA) where: Base-Base interactions energy: -485.182 where: short stacking energy: -211.337 Base-Backbone interact. energy: -0.065 local terms energy: -237.948684 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -60.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -698.302079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.302079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.302079 (E_RNA) where: Base-Base interactions energy: -478.190 where: short stacking energy: -219.844 Base-Backbone interact. energy: -0.081 local terms energy: -220.030539 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -58.413 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: 41 Temperature: 1.000000 Total energy: -644.133259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.133259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.133259 (E_RNA) where: Base-Base interactions energy: -435.227 where: short stacking energy: -195.156 Base-Backbone interact. energy: -0.290 local terms energy: -208.616430 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -627.862120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.862120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.862120 (E_RNA) where: Base-Base interactions energy: -407.420 where: short stacking energy: -195.211 Base-Backbone interact. energy: -0.712 local terms energy: -219.730613 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -590.481715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.481715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.481715 (E_RNA) where: Base-Base interactions energy: -381.720 where: short stacking energy: -169.303 Base-Backbone interact. energy: -1.463 local terms energy: -207.299378 where: bonds (distance) C4'-P energy: -50.503 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -486.687407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.687407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.687407 (E_RNA) where: Base-Base interactions energy: -309.994 where: short stacking energy: -124.428 Base-Backbone interact. energy: -0.683 local terms energy: -176.010157 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -18.617 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: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -277.036445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.036445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.036445 (E_RNA) where: Base-Base interactions energy: -136.006 where: short stacking energy: -80.791 Base-Backbone interact. energy: -1.226 local terms energy: -139.803875 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: 8.026 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: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -257.494456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.494456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.494456 (E_RNA) where: Base-Base interactions energy: -129.660 where: short stacking energy: -86.743 Base-Backbone interact. energy: -0.185 local terms energy: -127.649502 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -11.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -224.786892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.786892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.786892 (E_RNA) where: Base-Base interactions energy: -80.509 where: short stacking energy: -58.545 Base-Backbone interact. energy: 0.086 local terms energy: -144.363651 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -1.536 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: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -225.162750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.162750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.162750 (E_RNA) where: Base-Base interactions energy: -103.360 where: short stacking energy: -47.528 Base-Backbone interact. energy: -1.260 local terms energy: -120.542555 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: 5.894 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: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -716.880822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.880822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.880822 (E_RNA) where: Base-Base interactions energy: -481.494 where: short stacking energy: -212.627 Base-Backbone interact. energy: -1.767 local terms energy: -233.619823 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -62.127 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: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -720.748485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.748485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.748485 (E_RNA) where: Base-Base interactions energy: -491.220 where: short stacking energy: -236.514 Base-Backbone interact. energy: -1.662 local terms energy: -227.866652 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -63.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -665.033794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.033794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.033794 (E_RNA) where: Base-Base interactions energy: -436.810 where: short stacking energy: -196.549 Base-Backbone interact. energy: -1.535 local terms energy: -226.689060 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -55.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -599.301185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.301185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.301185 (E_RNA) where: Base-Base interactions energy: -383.837 where: short stacking energy: -182.359 Base-Backbone interact. energy: -1.703 local terms energy: -213.761629 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -50.158 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: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -592.044074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.044074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.044074 (E_RNA) where: Base-Base interactions energy: -365.737 where: short stacking energy: -177.569 Base-Backbone interact. energy: -0.815 local terms energy: -225.492066 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -27.688 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: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -459.170039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.170039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.170039 (E_RNA) where: Base-Base interactions energy: -277.640 where: short stacking energy: -123.117 Base-Backbone interact. energy: -0.561 local terms energy: -180.969468 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -24.092 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: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -301.511965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.511965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.511965 (E_RNA) where: Base-Base interactions energy: -160.118 where: short stacking energy: -91.417 Base-Backbone interact. energy: -2.747 local terms energy: -138.646435 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -4.956 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: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -280.405101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.405101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.405101 (E_RNA) where: Base-Base interactions energy: -136.549 where: short stacking energy: -84.619 Base-Backbone interact. energy: -0.395 local terms energy: -143.460417 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -3.978 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: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -212.375034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.375034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.375034 (E_RNA) where: Base-Base interactions energy: -82.950 where: short stacking energy: -64.046 Base-Backbone interact. energy: 2.182 local terms energy: -131.607993 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -16.686 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: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -200.215665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.215665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.215665 (E_RNA) where: Base-Base interactions energy: -65.023 where: short stacking energy: -46.377 Base-Backbone interact. energy: -0.798 local terms energy: -134.394533 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: 7.212 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: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -708.292726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.292726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.292726 (E_RNA) where: Base-Base interactions energy: -461.565 where: short stacking energy: -213.246 Base-Backbone interact. energy: -1.344 local terms energy: -245.384451 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -54.704 flat angles C4'-P-C4' energy: -52.967 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -61.775 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: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -721.942078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.942078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.942078 (E_RNA) where: Base-Base interactions energy: -504.258 where: short stacking energy: -234.048 Base-Backbone interact. energy: -0.738 local terms energy: -216.945833 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -59.509 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: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -658.196602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.196602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.196602 (E_RNA) where: Base-Base interactions energy: -440.969 where: short stacking energy: -186.990 Base-Backbone interact. energy: -1.231 local terms energy: -215.996449 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -49.763 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: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -611.069715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.069715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.069715 (E_RNA) where: Base-Base interactions energy: -406.416 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.943 local terms energy: -203.711290 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -51.367 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: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -610.894955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.894955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.894955 (E_RNA) where: Base-Base interactions energy: -405.073 where: short stacking energy: -189.633 Base-Backbone interact. energy: -0.752 local terms energy: -205.069369 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -442.500306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.500306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.500306 (E_RNA) where: Base-Base interactions energy: -283.571 where: short stacking energy: -103.598 Base-Backbone interact. energy: 0.637 local terms energy: -159.566199 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -12.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -312.707415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.707415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.707415 (E_RNA) where: Base-Base interactions energy: -156.239 where: short stacking energy: -96.652 Base-Backbone interact. energy: -0.870 local terms energy: -155.598659 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -7.416 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: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -237.103722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.103722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.103722 (E_RNA) where: Base-Base interactions energy: -88.846 where: short stacking energy: -82.094 Base-Backbone interact. energy: -0.775 local terms energy: -147.483224 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -254.882506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.882506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.882506 (E_RNA) where: Base-Base interactions energy: -129.842 where: short stacking energy: -81.979 Base-Backbone interact. energy: 3.396 local terms energy: -128.436671 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: 4.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -198.632240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.632240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.632240 (E_RNA) where: Base-Base interactions energy: -73.733 where: short stacking energy: -57.104 Base-Backbone interact. energy: -1.224 local terms energy: -123.674349 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -6.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -734.392537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.392537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.392537 (E_RNA) where: Base-Base interactions energy: -499.655 where: short stacking energy: -233.605 Base-Backbone interact. energy: 2.550 local terms energy: -237.287120 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -59.452 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: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -689.653711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.653711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.653711 (E_RNA) where: Base-Base interactions energy: -466.343 where: short stacking energy: -201.527 Base-Backbone interact. energy: 0.955 local terms energy: -224.265508 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -49.293 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -662.446722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.446722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.446722 (E_RNA) where: Base-Base interactions energy: -433.519 where: short stacking energy: -208.146 Base-Backbone interact. energy: 1.144 local terms energy: -230.072248 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -56.279 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: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -604.066057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.066057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.066057 (E_RNA) where: Base-Base interactions energy: -413.417 where: short stacking energy: -173.898 Base-Backbone interact. energy: -0.009 local terms energy: -190.640166 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -23.128 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: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -631.598147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.598147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.598147 (E_RNA) where: Base-Base interactions energy: -418.697 where: short stacking energy: -197.845 Base-Backbone interact. energy: -2.268 local terms energy: -210.632760 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -51.788 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: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -498.187709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.187709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.187709 (E_RNA) where: Base-Base interactions energy: -325.282 where: short stacking energy: -162.999 Base-Backbone interact. energy: -1.134 local terms energy: -171.772604 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -340.985483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.985483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.985483 (E_RNA) where: Base-Base interactions energy: -191.747 where: short stacking energy: -110.392 Base-Backbone interact. energy: 0.050 local terms energy: -149.288949 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -20.907 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: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -240.827231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.827231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.827231 (E_RNA) where: Base-Base interactions energy: -104.095 where: short stacking energy: -64.579 Base-Backbone interact. energy: 3.781 local terms energy: -140.513397 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -6.442 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: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -267.200654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.200654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.200654 (E_RNA) where: Base-Base interactions energy: -127.290 where: short stacking energy: -75.660 Base-Backbone interact. energy: -1.595 local terms energy: -138.315757 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -15.887 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: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -218.073717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.073717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.073717 (E_RNA) where: Base-Base interactions energy: -84.508 where: short stacking energy: -69.626 Base-Backbone interact. energy: -1.506 local terms energy: -132.059056 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: 0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -742.304945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.304945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.304945 (E_RNA) where: Base-Base interactions energy: -507.066 where: short stacking energy: -244.727 Base-Backbone interact. energy: -1.782 local terms energy: -233.456841 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -60.928 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: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -707.102019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.102019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.102019 (E_RNA) where: Base-Base interactions energy: -473.693 where: short stacking energy: -207.591 Base-Backbone interact. energy: -0.204 local terms energy: -233.205580 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -59.529 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: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -641.180974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.180974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.180974 (E_RNA) where: Base-Base interactions energy: -410.748 where: short stacking energy: -186.894 Base-Backbone interact. energy: -0.462 local terms energy: -229.971531 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -654.275867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.275867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.275867 (E_RNA) where: Base-Base interactions energy: -436.684 where: short stacking energy: -181.408 Base-Backbone interact. energy: -4.183 local terms energy: -213.408448 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -49.349 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: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -588.309782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.309782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.309782 (E_RNA) where: Base-Base interactions energy: -386.032 where: short stacking energy: -170.381 Base-Backbone interact. energy: -1.118 local terms energy: -201.159901 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -487.236270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.236270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.236270 (E_RNA) where: Base-Base interactions energy: -306.712 where: short stacking energy: -153.477 Base-Backbone interact. energy: 2.408 local terms energy: -182.931576 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -35.030 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: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -350.269495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.269495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.269495 (E_RNA) where: Base-Base interactions energy: -192.519 where: short stacking energy: -99.580 Base-Backbone interact. energy: 0.841 local terms energy: -158.591838 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -17.950 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: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -288.705338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.705338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.705338 (E_RNA) where: Base-Base interactions energy: -148.331 where: short stacking energy: -95.210 Base-Backbone interact. energy: -2.369 local terms energy: -138.004954 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -12.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -206.317664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.317664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.317664 (E_RNA) where: Base-Base interactions energy: -66.800 where: short stacking energy: -62.834 Base-Backbone interact. energy: 0.803 local terms energy: -140.320502 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -3.821 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: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -203.695921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.695921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.695921 (E_RNA) where: Base-Base interactions energy: -71.885 where: short stacking energy: -67.713 Base-Backbone interact. energy: 0.074 local terms energy: -131.885209 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: 5.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -724.985133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.985133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.985133 (E_RNA) where: Base-Base interactions energy: -491.355 where: short stacking energy: -224.784 Base-Backbone interact. energy: -1.470 local terms energy: -232.159328 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -65.655 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: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -723.020353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.020353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.020353 (E_RNA) where: Base-Base interactions energy: -488.989 where: short stacking energy: -232.063 Base-Backbone interact. energy: -0.347 local terms energy: -233.684756 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -61.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -691.099825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.099825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.099825 (E_RNA) where: Base-Base interactions energy: -468.864 where: short stacking energy: -210.506 Base-Backbone interact. energy: 3.290 local terms energy: -225.525682 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -44.166 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -57.159 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: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -621.365465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.365465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.365465 (E_RNA) where: Base-Base interactions energy: -416.617 where: short stacking energy: -195.117 Base-Backbone interact. energy: -0.497 local terms energy: -204.251916 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -51.301 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: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -546.170374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.170374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.170374 (E_RNA) where: Base-Base interactions energy: -352.625 where: short stacking energy: -163.897 Base-Backbone interact. energy: -1.101 local terms energy: -192.444068 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -33.941 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: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -505.461046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.461046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.461046 (E_RNA) where: Base-Base interactions energy: -336.637 where: short stacking energy: -149.717 Base-Backbone interact. energy: -0.166 local terms energy: -168.658342 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -363.845551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.845551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.845551 (E_RNA) where: Base-Base interactions energy: -192.553 where: short stacking energy: -98.650 Base-Backbone interact. energy: -0.744 local terms energy: -170.548760 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -16.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -306.379267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.379267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.379267 (E_RNA) where: Base-Base interactions energy: -159.905 where: short stacking energy: -99.732 Base-Backbone interact. energy: -0.094 local terms energy: -146.380719 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -12.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -280.222221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.222221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.222221 (E_RNA) where: Base-Base interactions energy: -149.739 where: short stacking energy: -82.252 Base-Backbone interact. energy: 1.768 local terms energy: -132.251742 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -218.711549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.711549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.711549 (E_RNA) where: Base-Base interactions energy: -86.880 where: short stacking energy: -60.493 Base-Backbone interact. energy: -0.886 local terms energy: -130.945751 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: 2.286 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: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -716.454243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.454243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.454243 (E_RNA) where: Base-Base interactions energy: -490.462 where: short stacking energy: -219.334 Base-Backbone interact. energy: -0.328 local terms energy: -225.664911 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -730.618522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.618522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.618522 (E_RNA) where: Base-Base interactions energy: -489.638 where: short stacking energy: -214.838 Base-Backbone interact. energy: 1.864 local terms energy: -242.844935 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -63.408 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: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -673.976906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.976906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.976906 (E_RNA) where: Base-Base interactions energy: -457.956 where: short stacking energy: -209.654 Base-Backbone interact. energy: -0.449 local terms energy: -215.571986 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -59.628 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: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -642.260224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.260224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.260224 (E_RNA) where: Base-Base interactions energy: -430.375 where: short stacking energy: -200.069 Base-Backbone interact. energy: -1.082 local terms energy: -210.802483 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -60.115 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: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -567.940527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.940527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.940527 (E_RNA) where: Base-Base interactions energy: -368.703 where: short stacking energy: -175.962 Base-Backbone interact. energy: 0.543 local terms energy: -199.780540 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -48.396 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: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -501.419188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.419188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.419188 (E_RNA) where: Base-Base interactions energy: -332.556 where: short stacking energy: -141.424 Base-Backbone interact. energy: 5.095 local terms energy: -173.957391 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -24.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -336.386632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.386632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.386632 (E_RNA) where: Base-Base interactions energy: -202.449 where: short stacking energy: -90.329 Base-Backbone interact. energy: -1.182 local terms energy: -132.756011 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: 3.539 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: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -289.623111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.623111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.623111 (E_RNA) where: Base-Base interactions energy: -140.214 where: short stacking energy: -97.686 Base-Backbone interact. energy: -0.264 local terms energy: -149.145205 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -12.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -271.762619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.762619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.762619 (E_RNA) where: Base-Base interactions energy: -147.604 where: short stacking energy: -80.391 Base-Backbone interact. energy: 0.151 local terms energy: -124.310151 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: 4.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -216.714077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.714077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.714077 (E_RNA) where: Base-Base interactions energy: -80.947 where: short stacking energy: -80.319 Base-Backbone interact. energy: -0.081 local terms energy: -135.686898 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -24.148 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: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -733.331840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.331840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.331840 (E_RNA) where: Base-Base interactions energy: -501.808 where: short stacking energy: -236.645 Base-Backbone interact. energy: -2.052 local terms energy: -229.471295 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -65.665 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: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -705.995365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.995365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.995365 (E_RNA) where: Base-Base interactions energy: -469.427 where: short stacking energy: -205.432 Base-Backbone interact. energy: -0.790 local terms energy: -235.778415 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -61.500 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: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -685.086400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.086400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.086400 (E_RNA) where: Base-Base interactions energy: -454.382 where: short stacking energy: -197.346 Base-Backbone interact. energy: -1.249 local terms energy: -229.455425 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -63.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -624.346356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.346356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.346356 (E_RNA) where: Base-Base interactions energy: -403.316 where: short stacking energy: -185.218 Base-Backbone interact. energy: 0.990 local terms energy: -222.021011 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -51.018 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: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -537.376898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.376898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.376898 (E_RNA) where: Base-Base interactions energy: -328.545 where: short stacking energy: -137.371 Base-Backbone interact. energy: -0.300 local terms energy: -208.531554 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -42.573 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: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -498.043865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.043865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.043865 (E_RNA) where: Base-Base interactions energy: -316.195 where: short stacking energy: -142.307 Base-Backbone interact. energy: -1.464 local terms energy: -180.384311 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -50.877 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -20.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -366.979235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.979235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.979235 (E_RNA) where: Base-Base interactions energy: -195.969 where: short stacking energy: -115.327 Base-Backbone interact. energy: 0.477 local terms energy: -171.487918 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -18.101 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: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -302.372856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.372856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.372856 (E_RNA) where: Base-Base interactions energy: -142.485 where: short stacking energy: -78.344 Base-Backbone interact. energy: -0.665 local terms energy: -159.222219 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -7.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -242.269195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.269195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.269195 (E_RNA) where: Base-Base interactions energy: -112.594 where: short stacking energy: -65.084 Base-Backbone interact. energy: 3.950 local terms energy: -133.625403 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: 4.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -207.365763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.365763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.365763 (E_RNA) where: Base-Base interactions energy: -83.938 where: short stacking energy: -61.650 Base-Backbone interact. energy: -0.595 local terms energy: -122.833181 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: 6.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -728.763023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.763023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.763023 (E_RNA) where: Base-Base interactions energy: -488.983 where: short stacking energy: -224.808 Base-Backbone interact. energy: -0.436 local terms energy: -239.344086 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -61.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -705.299000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.299000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.299000 (E_RNA) where: Base-Base interactions energy: -463.064 where: short stacking energy: -208.980 Base-Backbone interact. energy: -0.325 local terms energy: -241.910085 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -65.455 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: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -680.001859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.001859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.001859 (E_RNA) where: Base-Base interactions energy: -451.524 where: short stacking energy: -205.920 Base-Backbone interact. energy: -0.362 local terms energy: -228.116073 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -60.293 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: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -564.854890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.854890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.854890 (E_RNA) where: Base-Base interactions energy: -356.745 where: short stacking energy: -187.283 Base-Backbone interact. energy: -0.302 local terms energy: -207.808680 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -46.205 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: 49 Temperature: 1.100000 Total energy: -625.994687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.994687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.994687 (E_RNA) where: Base-Base interactions energy: -409.717 where: short stacking energy: -195.115 Base-Backbone interact. energy: -0.275 local terms energy: -216.003253 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -495.813687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.813687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.813687 (E_RNA) where: Base-Base interactions energy: -314.275 where: short stacking energy: -145.453 Base-Backbone interact. energy: -0.582 local terms energy: -180.956345 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -26.592 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: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -347.647362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.647362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.647362 (E_RNA) where: Base-Base interactions energy: -189.408 where: short stacking energy: -107.630 Base-Backbone interact. energy: -0.596 local terms energy: -157.643289 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -15.723 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: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -322.333044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.333044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.333044 (E_RNA) where: Base-Base interactions energy: -180.168 where: short stacking energy: -109.816 Base-Backbone interact. energy: -0.799 local terms energy: -141.365526 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -14.369 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: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -208.633787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.633787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.633787 (E_RNA) where: Base-Base interactions energy: -77.205 where: short stacking energy: -58.521 Base-Backbone interact. energy: -1.048 local terms energy: -130.381551 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: 8.545 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: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -198.540296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.540296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.540296 (E_RNA) where: Base-Base interactions energy: -78.988 where: short stacking energy: -73.925 Base-Backbone interact. energy: 0.770 local terms energy: -120.321780 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -1.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -751.215323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.215323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.215323 (E_RNA) where: Base-Base interactions energy: -524.565 where: short stacking energy: -251.446 Base-Backbone interact. energy: -1.248 local terms energy: -225.401873 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -59.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -691.538939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.538939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.538939 (E_RNA) where: Base-Base interactions energy: -462.346 where: short stacking energy: -218.567 Base-Backbone interact. energy: -0.825 local terms energy: -228.367907 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -66.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -685.459328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.459328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.459328 (E_RNA) where: Base-Base interactions energy: -449.829 where: short stacking energy: -197.560 Base-Backbone interact. energy: 0.207 local terms energy: -235.837155 where: bonds (distance) C4'-P energy: -52.819 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -57.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -572.167649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.167649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.167649 (E_RNA) where: Base-Base interactions energy: -361.760 where: short stacking energy: -179.242 Base-Backbone interact. energy: -0.177 local terms energy: -210.230940 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -46.694 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: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -589.139833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.139833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.139833 (E_RNA) where: Base-Base interactions energy: -402.710 where: short stacking energy: -180.054 Base-Backbone interact. energy: -0.112 local terms energy: -186.318087 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -491.601767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.601767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.601767 (E_RNA) where: Base-Base interactions energy: -309.486 where: short stacking energy: -135.930 Base-Backbone interact. energy: -2.093 local terms energy: -180.022792 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -357.940919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.940919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.940919 (E_RNA) where: Base-Base interactions energy: -196.039 where: short stacking energy: -115.911 Base-Backbone interact. energy: -0.163 local terms energy: -161.739720 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -12.137 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: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -338.553848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.553848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.553848 (E_RNA) where: Base-Base interactions energy: -182.562 where: short stacking energy: -104.558 Base-Backbone interact. energy: 2.528 local terms energy: -158.519750 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -14.183 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: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -218.022410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.022410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.022410 (E_RNA) where: Base-Base interactions energy: -67.921 where: short stacking energy: -61.843 Base-Backbone interact. energy: -0.748 local terms energy: -149.352509 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -14.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -218.229127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.229127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.229127 (E_RNA) where: Base-Base interactions energy: -87.008 where: short stacking energy: -78.893 Base-Backbone interact. energy: -0.300 local terms energy: -130.921476 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: 1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -757.147357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.147357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.147357 (E_RNA) where: Base-Base interactions energy: -526.367 where: short stacking energy: -243.542 Base-Backbone interact. energy: -1.220 local terms energy: -229.559797 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -63.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -699.316481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.316481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.316481 (E_RNA) where: Base-Base interactions energy: -473.216 where: short stacking energy: -219.807 Base-Backbone interact. energy: -0.967 local terms energy: -225.133884 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -56.341 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: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -664.494155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.494155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.494155 (E_RNA) where: Base-Base interactions energy: -452.047 where: short stacking energy: -195.831 Base-Backbone interact. energy: -1.859 local terms energy: -210.588402 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -631.391899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.391899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.391899 (E_RNA) where: Base-Base interactions energy: -430.562 where: short stacking energy: -185.828 Base-Backbone interact. energy: -0.097 local terms energy: -200.733087 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -51.534 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: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -581.540581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.540581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.540581 (E_RNA) where: Base-Base interactions energy: -391.400 where: short stacking energy: -180.967 Base-Backbone interact. energy: -2.431 local terms energy: -187.709997 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -45.517 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: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -514.100334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.100334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.100334 (E_RNA) where: Base-Base interactions energy: -328.505 where: short stacking energy: -154.604 Base-Backbone interact. energy: -1.172 local terms energy: -184.423858 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -366.467035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.467035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.467035 (E_RNA) where: Base-Base interactions energy: -215.617 where: short stacking energy: -116.524 Base-Backbone interact. energy: -0.299 local terms energy: -150.550820 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -11.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -342.318111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.318111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.318111 (E_RNA) where: Base-Base interactions energy: -188.771 where: short stacking energy: -98.088 Base-Backbone interact. energy: -1.338 local terms energy: -152.208793 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -10.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -259.223018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.223018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.223018 (E_RNA) where: Base-Base interactions energy: -128.145 where: short stacking energy: -83.729 Base-Backbone interact. energy: -0.515 local terms energy: -130.563234 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -2.950 tors. eta vs tors. theta energy: -17.355 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: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -203.755598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.755598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.755598 (E_RNA) where: Base-Base interactions energy: -92.777 where: short stacking energy: -67.803 Base-Backbone interact. energy: 0.907 local terms energy: -111.885095 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: 4.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -742.166212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.166212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.166212 (E_RNA) where: Base-Base interactions energy: -506.563 where: short stacking energy: -224.709 Base-Backbone interact. energy: -0.259 local terms energy: -235.343671 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -31.334 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: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -704.180740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.180740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.180740 (E_RNA) where: Base-Base interactions energy: -458.625 where: short stacking energy: -214.283 Base-Backbone interact. energy: -1.530 local terms energy: -244.026332 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -67.700 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: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -687.180670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.180670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.180670 (E_RNA) where: Base-Base interactions energy: -460.162 where: short stacking energy: -188.633 Base-Backbone interact. energy: -1.347 local terms energy: -225.671351 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -56.925 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: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -611.265536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.265536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.265536 (E_RNA) where: Base-Base interactions energy: -407.055 where: short stacking energy: -196.439 Base-Backbone interact. energy: -1.053 local terms energy: -203.157205 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -28.760 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: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -587.238359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.238359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.238359 (E_RNA) where: Base-Base interactions energy: -379.258 where: short stacking energy: -176.971 Base-Backbone interact. energy: -0.179 local terms energy: -207.800890 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -47.205 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: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -521.216882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.216882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.216882 (E_RNA) where: Base-Base interactions energy: -345.028 where: short stacking energy: -165.449 Base-Backbone interact. energy: 0.062 local terms energy: -176.251501 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -382.337086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.337086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.337086 (E_RNA) where: Base-Base interactions energy: -224.026 where: short stacking energy: -107.534 Base-Backbone interact. energy: -0.718 local terms energy: -157.592958 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -15.235 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: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -337.329342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.329342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.329342 (E_RNA) where: Base-Base interactions energy: -189.721 where: short stacking energy: -98.765 Base-Backbone interact. energy: -0.394 local terms energy: -147.214825 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -20.247 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: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -261.384742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.384742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.384742 (E_RNA) where: Base-Base interactions energy: -108.332 where: short stacking energy: -75.952 Base-Backbone interact. energy: -0.619 local terms energy: -152.434357 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -4.940 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: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -209.863788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.863788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.863788 (E_RNA) where: Base-Base interactions energy: -75.488 where: short stacking energy: -47.588 Base-Backbone interact. energy: -0.346 local terms energy: -134.029550 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: 8.666 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: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -747.042149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.042149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.042149 (E_RNA) where: Base-Base interactions energy: -509.278 where: short stacking energy: -233.974 Base-Backbone interact. energy: -1.916 local terms energy: -235.847624 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -69.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -705.746055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.746055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.746055 (E_RNA) where: Base-Base interactions energy: -463.735 where: short stacking energy: -215.724 Base-Backbone interact. energy: -0.070 local terms energy: -241.940950 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -52.589 flat angles P-C4'-P energy: -32.274 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: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -668.560638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.560638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.560638 (E_RNA) where: Base-Base interactions energy: -442.373 where: short stacking energy: -188.460 Base-Backbone interact. energy: -1.280 local terms energy: -224.908072 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -631.469071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.469071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.469071 (E_RNA) where: Base-Base interactions energy: -433.916 where: short stacking energy: -188.089 Base-Backbone interact. energy: -0.152 local terms energy: -197.401034 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -574.172699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.172699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.172699 (E_RNA) where: Base-Base interactions energy: -365.368 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.084 local terms energy: -208.721190 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -29.625 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: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -497.572703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.572703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.572703 (E_RNA) where: Base-Base interactions energy: -325.100 where: short stacking energy: -135.247 Base-Backbone interact. energy: 0.180 local terms energy: -172.652948 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -31.767 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: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -416.678938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.678938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.678938 (E_RNA) where: Base-Base interactions energy: -255.636 where: short stacking energy: -124.293 Base-Backbone interact. energy: 1.851 local terms energy: -162.894528 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -25.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -329.846792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.846792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.846792 (E_RNA) where: Base-Base interactions energy: -170.499 where: short stacking energy: -99.014 Base-Backbone interact. energy: 0.283 local terms energy: -159.630617 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -7.158 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: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -275.298539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.298539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.298539 (E_RNA) where: Base-Base interactions energy: -136.530 where: short stacking energy: -90.965 Base-Backbone interact. energy: -0.730 local terms energy: -138.038241 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: 1.269 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: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -186.626868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.626868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.626868 (E_RNA) where: Base-Base interactions energy: -67.337 where: short stacking energy: -45.271 Base-Backbone interact. energy: 5.795 local terms energy: -125.084618 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: 9.813 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: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -737.020264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.020264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.020264 (E_RNA) where: Base-Base interactions energy: -494.311 where: short stacking energy: -234.857 Base-Backbone interact. energy: -1.226 local terms energy: -241.482935 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -70.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -733.364486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.364486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.364486 (E_RNA) where: Base-Base interactions energy: -499.948 where: short stacking energy: -224.467 Base-Backbone interact. energy: -3.009 local terms energy: -230.407808 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -51.092 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -62.610 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: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -688.631379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.631379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.631379 (E_RNA) where: Base-Base interactions energy: -466.757 where: short stacking energy: -213.391 Base-Backbone interact. energy: -0.503 local terms energy: -221.371331 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -55.557 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: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -629.985516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.985516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.985516 (E_RNA) where: Base-Base interactions energy: -417.954 where: short stacking energy: -200.608 Base-Backbone interact. energy: -0.638 local terms energy: -211.393351 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -53.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -551.855106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.855106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.855106 (E_RNA) where: Base-Base interactions energy: -355.816 where: short stacking energy: -163.988 Base-Backbone interact. energy: -0.810 local terms energy: -195.229254 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -483.115959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.115959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.115959 (E_RNA) where: Base-Base interactions energy: -307.334 where: short stacking energy: -145.816 Base-Backbone interact. energy: -0.578 local terms energy: -175.203295 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -32.675 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: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -395.334493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.334493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.334493 (E_RNA) where: Base-Base interactions energy: -235.663 where: short stacking energy: -125.532 Base-Backbone interact. energy: -0.463 local terms energy: -159.208517 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -15.353 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: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -323.654067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.654067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.654067 (E_RNA) where: Base-Base interactions energy: -160.435 where: short stacking energy: -86.057 Base-Backbone interact. energy: -1.026 local terms energy: -162.193061 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -14.494 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: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -221.345568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.345568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.345568 (E_RNA) where: Base-Base interactions energy: -83.574 where: short stacking energy: -75.634 Base-Backbone interact. energy: -0.712 local terms energy: -137.060505 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -25.568 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: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -241.763441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.763441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.763441 (E_RNA) where: Base-Base interactions energy: -116.039 where: short stacking energy: -71.524 Base-Backbone interact. energy: -1.345 local terms energy: -124.379836 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: 2.328 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: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -726.073349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.073349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.073349 (E_RNA) where: Base-Base interactions energy: -495.557 where: short stacking energy: -216.582 Base-Backbone interact. energy: -0.991 local terms energy: -229.525540 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -51.805 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -64.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -734.418517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.418517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.418517 (E_RNA) where: Base-Base interactions energy: -506.211 where: short stacking energy: -225.435 Base-Backbone interact. energy: -2.102 local terms energy: -226.105280 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -58.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -693.823485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.823485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.823485 (E_RNA) where: Base-Base interactions energy: -459.042 where: short stacking energy: -198.997 Base-Backbone interact. energy: 1.838 local terms energy: -236.619403 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -57.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -611.666786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.666786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.666786 (E_RNA) where: Base-Base interactions energy: -412.753 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.461 local terms energy: -198.453535 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -44.627 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: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -568.218299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.218299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.218299 (E_RNA) where: Base-Base interactions energy: -366.060 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.320 local terms energy: -201.837962 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -39.786 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: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -491.505614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.505614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.505614 (E_RNA) where: Base-Base interactions energy: -296.789 where: short stacking energy: -137.901 Base-Backbone interact. energy: -0.579 local terms energy: -194.137199 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -408.320016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.320016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.320016 (E_RNA) where: Base-Base interactions energy: -221.119 where: short stacking energy: -124.824 Base-Backbone interact. energy: -0.569 local terms energy: -186.632657 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -286.847133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.847133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.847133 (E_RNA) where: Base-Base interactions energy: -142.179 where: short stacking energy: -79.596 Base-Backbone interact. energy: -0.420 local terms energy: -144.248629 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -4.465 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: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -232.953699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.953699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.953699 (E_RNA) where: Base-Base interactions energy: -109.272 where: short stacking energy: -76.561 Base-Backbone interact. energy: -1.195 local terms energy: -122.485856 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: 3.898 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: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -242.102792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.102792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.102792 (E_RNA) where: Base-Base interactions energy: -116.168 where: short stacking energy: -77.001 Base-Backbone interact. energy: -0.306 local terms energy: -125.628533 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -3.629 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: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -752.354534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.354534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.354534 (E_RNA) where: Base-Base interactions energy: -506.178 where: short stacking energy: -238.388 Base-Backbone interact. energy: -2.032 local terms energy: -244.144394 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -55.350 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -63.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -716.589084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.589084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.589084 (E_RNA) where: Base-Base interactions energy: -487.836 where: short stacking energy: -211.250 Base-Backbone interact. energy: 0.759 local terms energy: -229.511378 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -51.112 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -61.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -646.876205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.876205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.876205 (E_RNA) where: Base-Base interactions energy: -411.367 where: short stacking energy: -186.939 Base-Backbone interact. energy: -0.301 local terms energy: -235.208390 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -49.494 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -54.659 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: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -671.073208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.073208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.073208 (E_RNA) where: Base-Base interactions energy: -453.806 where: short stacking energy: -188.653 Base-Backbone interact. energy: -0.718 local terms energy: -216.548937 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -49.123 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: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -560.023764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.023764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.023764 (E_RNA) where: Base-Base interactions energy: -369.600 where: short stacking energy: -181.821 Base-Backbone interact. energy: -1.424 local terms energy: -189.000509 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -508.404191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.404191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.404191 (E_RNA) where: Base-Base interactions energy: -349.671 where: short stacking energy: -134.567 Base-Backbone interact. energy: 3.617 local terms energy: -162.350075 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -18.792 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: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -386.134593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.134593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.134593 (E_RNA) where: Base-Base interactions energy: -223.454 where: short stacking energy: -122.282 Base-Backbone interact. energy: -0.276 local terms energy: -162.404831 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -15.700 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: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -318.472194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.472194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.472194 (E_RNA) where: Base-Base interactions energy: -171.385 where: short stacking energy: -91.589 Base-Backbone interact. energy: -1.318 local terms energy: -145.768444 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -9.378 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: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -293.541031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.541031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.541031 (E_RNA) where: Base-Base interactions energy: -162.131 where: short stacking energy: -69.563 Base-Backbone interact. energy: 0.478 local terms energy: -131.887836 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -19.524 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: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -228.365048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.365048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.365048 (E_RNA) where: Base-Base interactions energy: -118.676 where: short stacking energy: -76.877 Base-Backbone interact. energy: -1.878 local terms energy: -107.810690 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -3.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -747.156470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.156470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.156470 (E_RNA) where: Base-Base interactions energy: -502.893 where: short stacking energy: -237.728 Base-Backbone interact. energy: -1.783 local terms energy: -242.479893 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -62.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -694.658216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.658216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.658216 (E_RNA) where: Base-Base interactions energy: -480.495 where: short stacking energy: -218.397 Base-Backbone interact. energy: -1.660 local terms energy: -212.503497 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -61.360 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: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -644.249088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.249088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.249088 (E_RNA) where: Base-Base interactions energy: -426.664 where: short stacking energy: -181.756 Base-Backbone interact. energy: -1.485 local terms energy: -216.100488 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -48.523 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: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -664.470447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.470447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.470447 (E_RNA) where: Base-Base interactions energy: -456.568 where: short stacking energy: -191.839 Base-Backbone interact. energy: 0.620 local terms energy: -208.522729 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -548.737007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.737007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.737007 (E_RNA) where: Base-Base interactions energy: -342.694 where: short stacking energy: -155.603 Base-Backbone interact. energy: -0.866 local terms energy: -205.176178 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -38.098 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: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -498.776323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.776323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.776323 (E_RNA) where: Base-Base interactions energy: -329.093 where: short stacking energy: -131.211 Base-Backbone interact. energy: 1.421 local terms energy: -171.104241 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -16.142 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: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -366.998722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.998722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.998722 (E_RNA) where: Base-Base interactions energy: -204.340 where: short stacking energy: -120.174 Base-Backbone interact. energy: -0.832 local terms energy: -161.826623 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -324.392803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.392803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.392803 (E_RNA) where: Base-Base interactions energy: -189.881 where: short stacking energy: -87.629 Base-Backbone interact. energy: -0.867 local terms energy: -133.645017 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -9.856 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: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -281.475017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.475017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.475017 (E_RNA) where: Base-Base interactions energy: -151.480 where: short stacking energy: -83.206 Base-Backbone interact. energy: 1.074 local terms energy: -131.068527 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -0.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -209.220903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.220903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.220903 (E_RNA) where: Base-Base interactions energy: -75.049 where: short stacking energy: -57.618 Base-Backbone interact. energy: -1.057 local terms energy: -133.115585 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: 0.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -756.895088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.895088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.895088 (E_RNA) where: Base-Base interactions energy: -511.777 where: short stacking energy: -243.210 Base-Backbone interact. energy: -1.939 local terms energy: -243.179159 where: bonds (distance) C4'-P energy: -54.402 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -68.540 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: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -708.666230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.666230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.666230 (E_RNA) where: Base-Base interactions energy: -466.448 where: short stacking energy: -204.103 Base-Backbone interact. energy: -0.666 local terms energy: -241.552324 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -52.746 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -58.056 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: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -670.951378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.951378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.951378 (E_RNA) where: Base-Base interactions energy: -461.892 where: short stacking energy: -202.026 Base-Backbone interact. energy: -1.130 local terms energy: -207.929915 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -49.841 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: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -628.078309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.078309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.078309 (E_RNA) where: Base-Base interactions energy: -416.455 where: short stacking energy: -197.931 Base-Backbone interact. energy: 2.381 local terms energy: -214.003613 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -550.746625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.746625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.746625 (E_RNA) where: Base-Base interactions energy: -372.600 where: short stacking energy: -167.054 Base-Backbone interact. energy: 3.775 local terms energy: -181.921873 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -29.723 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: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -515.769231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.769231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.769231 (E_RNA) where: Base-Base interactions energy: -359.387 where: short stacking energy: -149.994 Base-Backbone interact. energy: -1.023 local terms energy: -155.359443 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -26.610 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: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -360.281448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.281448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.281448 (E_RNA) where: Base-Base interactions energy: -193.995 where: short stacking energy: -112.887 Base-Backbone interact. energy: -1.427 local terms energy: -164.859250 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -16.566 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: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -348.451164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.451164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.451164 (E_RNA) where: Base-Base interactions energy: -188.381 where: short stacking energy: -112.432 Base-Backbone interact. energy: -1.655 local terms energy: -158.415074 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -19.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -276.977521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.977521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.977521 (E_RNA) where: Base-Base interactions energy: -140.445 where: short stacking energy: -85.870 Base-Backbone interact. energy: -1.400 local terms energy: -135.131943 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -6.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -208.015502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.015502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.015502 (E_RNA) where: Base-Base interactions energy: -71.933 where: short stacking energy: -66.402 Base-Backbone interact. energy: 1.329 local terms energy: -137.411409 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -22.264 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: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -749.591387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.591387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.591387 (E_RNA) where: Base-Base interactions energy: -504.322 where: short stacking energy: -216.697 Base-Backbone interact. energy: -0.286 local terms energy: -244.983967 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -49.409 flat angles P-C4'-P energy: -44.609 tors. eta vs tors. theta energy: -60.096 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: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -700.103995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.103995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.103995 (E_RNA) where: Base-Base interactions energy: -483.940 where: short stacking energy: -214.862 Base-Backbone interact. energy: -1.375 local terms energy: -214.789018 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -57.570 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: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -671.201954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.201954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.201954 (E_RNA) where: Base-Base interactions energy: -437.037 where: short stacking energy: -207.460 Base-Backbone interact. energy: -1.060 local terms energy: -233.104770 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -637.814222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.814222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.814222 (E_RNA) where: Base-Base interactions energy: -418.735 where: short stacking energy: -194.064 Base-Backbone interact. energy: 3.186 local terms energy: -222.265332 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -60.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -539.645135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.645135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.645135 (E_RNA) where: Base-Base interactions energy: -345.415 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.408 local terms energy: -193.822291 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -38.120 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: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -383.219400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.219400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.219400 (E_RNA) where: Base-Base interactions energy: -205.906 where: short stacking energy: -133.270 Base-Backbone interact. energy: -0.232 local terms energy: -177.080726 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -30.845 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: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -461.518548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.518548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.518548 (E_RNA) where: Base-Base interactions energy: -267.596 where: short stacking energy: -154.750 Base-Backbone interact. energy: -0.293 local terms energy: -193.630289 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -36.286 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: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -313.867260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.867260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.867260 (E_RNA) where: Base-Base interactions energy: -164.126 where: short stacking energy: -94.753 Base-Backbone interact. energy: -0.831 local terms energy: -148.909861 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -9.228 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: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -282.677710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.677710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.677710 (E_RNA) where: Base-Base interactions energy: -138.393 where: short stacking energy: -67.501 Base-Backbone interact. energy: -0.912 local terms energy: -143.372516 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -187.043812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.043812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.043812 (E_RNA) where: Base-Base interactions energy: -68.234 where: short stacking energy: -52.059 Base-Backbone interact. energy: -1.671 local terms energy: -117.138731 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: 4.391 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: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -751.576238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.576238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.576238 (E_RNA) where: Base-Base interactions energy: -509.226 where: short stacking energy: -235.405 Base-Backbone interact. energy: -0.500 local terms energy: -241.850464 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -53.699 flat angles P-C4'-P energy: -33.893 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: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -707.448166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.448166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.448166 (E_RNA) where: Base-Base interactions energy: -491.132 where: short stacking energy: -219.516 Base-Backbone interact. energy: -1.051 local terms energy: -215.265173 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -26.697 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: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -670.396977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.396977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.396977 (E_RNA) where: Base-Base interactions energy: -451.442 where: short stacking energy: -203.376 Base-Backbone interact. energy: -0.121 local terms energy: -218.834219 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -57.638 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: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -610.903398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.903398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.903398 (E_RNA) where: Base-Base interactions energy: -404.781 where: short stacking energy: -187.515 Base-Backbone interact. energy: -0.805 local terms energy: -205.317082 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -43.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -550.503713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.503713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.503713 (E_RNA) where: Base-Base interactions energy: -341.215 where: short stacking energy: -155.012 Base-Backbone interact. energy: 0.594 local terms energy: -209.882823 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -388.871266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.871266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.871266 (E_RNA) where: Base-Base interactions energy: -201.397 where: short stacking energy: -122.492 Base-Backbone interact. energy: -1.037 local terms energy: -186.437618 where: bonds (distance) C4'-P energy: -51.925 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -22.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -447.627684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.627684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.627684 (E_RNA) where: Base-Base interactions energy: -273.362 where: short stacking energy: -141.943 Base-Backbone interact. energy: -0.986 local terms energy: -173.279583 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -278.868796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.868796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.868796 (E_RNA) where: Base-Base interactions energy: -129.027 where: short stacking energy: -70.275 Base-Backbone interact. energy: 0.432 local terms energy: -150.273605 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -310.805508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.805508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.805508 (E_RNA) where: Base-Base interactions energy: -171.743 where: short stacking energy: -96.173 Base-Backbone interact. energy: -1.364 local terms energy: -137.698547 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -7.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -204.004199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.004199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.004199 (E_RNA) where: Base-Base interactions energy: -67.407 where: short stacking energy: -54.750 Base-Backbone interact. energy: 0.136 local terms energy: -136.733076 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: 0.111 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: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -731.443574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.443574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.443574 (E_RNA) where: Base-Base interactions energy: -491.585 where: short stacking energy: -222.113 Base-Backbone interact. energy: -1.550 local terms energy: -238.309148 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -62.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -701.392584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.392584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.392584 (E_RNA) where: Base-Base interactions energy: -462.136 where: short stacking energy: -209.096 Base-Backbone interact. energy: -1.115 local terms energy: -238.141767 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -53.601 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: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -666.685442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.685442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.685442 (E_RNA) where: Base-Base interactions energy: -447.588 where: short stacking energy: -209.298 Base-Backbone interact. energy: 0.251 local terms energy: -219.348977 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -56.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -649.632811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.632811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.632811 (E_RNA) where: Base-Base interactions energy: -425.097 where: short stacking energy: -195.323 Base-Backbone interact. energy: -1.287 local terms energy: -223.248831 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -41.014 tors. eta vs tors. theta energy: -55.399 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: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -576.674437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.674437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.674437 (E_RNA) where: Base-Base interactions energy: -380.585 where: short stacking energy: -161.131 Base-Backbone interact. energy: -2.375 local terms energy: -193.714346 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -461.049762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.049762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.049762 (E_RNA) where: Base-Base interactions energy: -283.859 where: short stacking energy: -150.896 Base-Backbone interact. energy: -2.039 local terms energy: -175.151936 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -36.706 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: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -365.130550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.130550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.130550 (E_RNA) where: Base-Base interactions energy: -203.833 where: short stacking energy: -106.060 Base-Backbone interact. energy: -0.370 local terms energy: -160.927737 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -30.764 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: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -338.365031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.365031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.365031 (E_RNA) where: Base-Base interactions energy: -191.863 where: short stacking energy: -97.337 Base-Backbone interact. energy: 1.786 local terms energy: -148.287607 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -11.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -253.619846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.619846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.619846 (E_RNA) where: Base-Base interactions energy: -114.709 where: short stacking energy: -65.350 Base-Backbone interact. energy: -0.216 local terms energy: -138.695183 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: 3.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -199.896095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.896095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.896095 (E_RNA) where: Base-Base interactions energy: -87.235 where: short stacking energy: -55.385 Base-Backbone interact. energy: -2.406 local terms energy: -110.254474 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: 6.466 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: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -747.728182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.728182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.728182 (E_RNA) where: Base-Base interactions energy: -510.076 where: short stacking energy: -238.066 Base-Backbone interact. energy: -1.209 local terms energy: -236.443459 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -48.099 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -63.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -701.859398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.859398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.859398 (E_RNA) where: Base-Base interactions energy: -462.757 where: short stacking energy: -214.665 Base-Backbone interact. energy: -0.547 local terms energy: -238.555421 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -40.629 tors. eta vs tors. theta energy: -58.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -682.902672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.902672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.902672 (E_RNA) where: Base-Base interactions energy: -461.109 where: short stacking energy: -208.284 Base-Backbone interact. energy: -1.377 local terms energy: -220.417218 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -58.388 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: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -641.708316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.708316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.708316 (E_RNA) where: Base-Base interactions energy: -429.396 where: short stacking energy: -202.874 Base-Backbone interact. energy: 0.240 local terms energy: -212.552125 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -62.876 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: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -555.363835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.363835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.363835 (E_RNA) where: Base-Base interactions energy: -362.636 where: short stacking energy: -168.968 Base-Backbone interact. energy: -2.187 local terms energy: -190.541323 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -34.957 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: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -498.838613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.838613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.838613 (E_RNA) where: Base-Base interactions energy: -305.436 where: short stacking energy: -150.901 Base-Backbone interact. energy: -1.083 local terms energy: -192.319534 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -365.157347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.157347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.157347 (E_RNA) where: Base-Base interactions energy: -186.665 where: short stacking energy: -113.919 Base-Backbone interact. energy: -1.914 local terms energy: -176.578390 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -22.086 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: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -268.195550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.195550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.195550 (E_RNA) where: Base-Base interactions energy: -113.473 where: short stacking energy: -83.584 Base-Backbone interact. energy: -1.890 local terms energy: -152.832425 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -10.311 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: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -207.111416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.111416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.111416 (E_RNA) where: Base-Base interactions energy: -65.213 where: short stacking energy: -62.290 Base-Backbone interact. energy: -0.079 local terms energy: -141.819424 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -202.137776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.137776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.137776 (E_RNA) where: Base-Base interactions energy: -71.737 where: short stacking energy: -71.594 Base-Backbone interact. energy: 2.378 local terms energy: -132.778573 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -3.688 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: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -761.780749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.780749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.780749 (E_RNA) where: Base-Base interactions energy: -519.793 where: short stacking energy: -251.640 Base-Backbone interact. energy: -0.416 local terms energy: -241.571890 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -65.746 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: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -694.004957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.004957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.004957 (E_RNA) where: Base-Base interactions energy: -464.406 where: short stacking energy: -198.347 Base-Backbone interact. energy: 1.377 local terms energy: -230.975699 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -56.724 flat angles P-C4'-P energy: -38.965 tors. eta vs tors. theta energy: -52.050 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: 63 Temperature: 1.000000 Total energy: -679.677786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.677786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.677786 (E_RNA) where: Base-Base interactions energy: -448.496 where: short stacking energy: -205.402 Base-Backbone interact. energy: -0.769 local terms energy: -230.413353 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -60.959 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: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -637.061576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.061576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.061576 (E_RNA) where: Base-Base interactions energy: -422.441 where: short stacking energy: -188.116 Base-Backbone interact. energy: -0.150 local terms energy: -214.470734 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -61.802 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: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -539.940236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.940236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.940236 (E_RNA) where: Base-Base interactions energy: -349.167 where: short stacking energy: -160.492 Base-Backbone interact. energy: 0.917 local terms energy: -191.689556 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -31.845 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: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -499.448504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.448504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.448504 (E_RNA) where: Base-Base interactions energy: -324.666 where: short stacking energy: -149.110 Base-Backbone interact. energy: -1.019 local terms energy: -173.763813 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -32.756 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: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -283.344836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.344836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.344836 (E_RNA) where: Base-Base interactions energy: -140.292 where: short stacking energy: -75.280 Base-Backbone interact. energy: -0.079 local terms energy: -142.973820 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: 1.029 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: 63 Temperature: 1.250000 Total energy: -221.539802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.539802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.539802 (E_RNA) where: Base-Base interactions energy: -75.865 where: short stacking energy: -62.521 Base-Backbone interact. energy: 1.730 local terms energy: -147.405610 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -6.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -248.953232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.953232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.953232 (E_RNA) where: Base-Base interactions energy: -110.313 where: short stacking energy: -74.903 Base-Backbone interact. energy: -1.850 local terms energy: -136.790268 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -5.276 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: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -211.476285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.476285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.476285 (E_RNA) where: Base-Base interactions energy: -70.963 where: short stacking energy: -62.999 Base-Backbone interact. energy: -0.393 local terms energy: -140.120983 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -762.196337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.196337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.196337 (E_RNA) where: Base-Base interactions energy: -520.728 where: short stacking energy: -231.937 Base-Backbone interact. energy: -0.296 local terms energy: -241.172339 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -64.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -697.080424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.080424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.080424 (E_RNA) where: Base-Base interactions energy: -465.063 where: short stacking energy: -207.896 Base-Backbone interact. energy: -0.340 local terms energy: -231.676963 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -63.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -661.976478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.976478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.976478 (E_RNA) where: Base-Base interactions energy: -437.696 where: short stacking energy: -200.656 Base-Backbone interact. energy: -0.084 local terms energy: -224.196680 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -57.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -656.057248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.057248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.057248 (E_RNA) where: Base-Base interactions energy: -443.824 where: short stacking energy: -197.037 Base-Backbone interact. energy: -0.417 local terms energy: -211.815856 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -56.423 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: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -542.871396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.871396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.871396 (E_RNA) where: Base-Base interactions energy: -336.588 where: short stacking energy: -159.324 Base-Backbone interact. energy: -1.085 local terms energy: -205.198436 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -29.846 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: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -531.314214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.314214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.314214 (E_RNA) where: Base-Base interactions energy: -327.696 where: short stacking energy: -143.125 Base-Backbone interact. energy: -2.027 local terms energy: -201.591065 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -38.123 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -32.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -291.761172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.761172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.761172 (E_RNA) where: Base-Base interactions energy: -153.160 where: short stacking energy: -86.268 Base-Backbone interact. energy: -0.613 local terms energy: -137.988327 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -3.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -224.910089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.910089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.910089 (E_RNA) where: Base-Base interactions energy: -80.547 where: short stacking energy: -56.856 Base-Backbone interact. energy: 0.250 local terms energy: -144.613371 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -3.439 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: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -256.598661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.598661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.598661 (E_RNA) where: Base-Base interactions energy: -133.872 where: short stacking energy: -90.996 Base-Backbone interact. energy: 0.066 local terms energy: -122.792032 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -4.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -196.926356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.926356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.926356 (E_RNA) where: Base-Base interactions energy: -80.075 where: short stacking energy: -66.676 Base-Backbone interact. energy: -0.921 local terms energy: -115.930809 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: 8.423 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: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -776.255748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.255748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.255748 (E_RNA) where: Base-Base interactions energy: -531.103 where: short stacking energy: -233.341 Base-Backbone interact. energy: 0.208 local terms energy: -245.360381 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -72.637 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: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -712.047656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.047656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.047656 (E_RNA) where: Base-Base interactions energy: -461.700 where: short stacking energy: -215.895 Base-Backbone interact. energy: -2.011 local terms energy: -248.336161 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -63.996 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: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -703.499523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.499523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.499523 (E_RNA) where: Base-Base interactions energy: -483.526 where: short stacking energy: -202.101 Base-Backbone interact. energy: -0.572 local terms energy: -219.400815 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -54.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -646.047240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.047240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.047240 (E_RNA) where: Base-Base interactions energy: -414.331 where: short stacking energy: -178.972 Base-Backbone interact. energy: -0.259 local terms energy: -231.457087 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -48.963 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -58.122 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: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -564.419069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.419069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.419069 (E_RNA) where: Base-Base interactions energy: -382.227 where: short stacking energy: -175.979 Base-Backbone interact. energy: -1.903 local terms energy: -180.288566 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -542.268284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.268284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.268284 (E_RNA) where: Base-Base interactions energy: -353.866 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.675 local terms energy: -187.726800 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -302.588864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.588864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.588864 (E_RNA) where: Base-Base interactions energy: -157.796 where: short stacking energy: -109.629 Base-Backbone interact. energy: 1.766 local terms energy: -146.559304 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -11.086 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: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -268.703418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.703418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.703418 (E_RNA) where: Base-Base interactions energy: -124.348 where: short stacking energy: -67.986 Base-Backbone interact. energy: -0.729 local terms energy: -143.626351 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -0.512 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: 65 Temperature: 1.300000 Total energy: -222.013140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.013140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.013140 (E_RNA) where: Base-Base interactions energy: -81.481 where: short stacking energy: -70.611 Base-Backbone interact. energy: -0.729 local terms energy: -139.802229 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: 1.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -197.815735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.815735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.815735 (E_RNA) where: Base-Base interactions energy: -60.892 where: short stacking energy: -45.777 Base-Backbone interact. energy: -0.445 local terms energy: -136.478504 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: 7.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -767.470887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.470887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.470887 (E_RNA) where: Base-Base interactions energy: -526.368 where: short stacking energy: -231.231 Base-Backbone interact. energy: -0.525 local terms energy: -240.578040 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -65.861 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: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -714.838726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.838726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.838726 (E_RNA) where: Base-Base interactions energy: -472.343 where: short stacking energy: -215.802 Base-Backbone interact. energy: -2.676 local terms energy: -239.820235 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -69.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -684.310715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.310715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.310715 (E_RNA) where: Base-Base interactions energy: -464.193 where: short stacking energy: -201.165 Base-Backbone interact. energy: -1.093 local terms energy: -219.025260 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -52.720 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -625.353607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.353607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.353607 (E_RNA) where: Base-Base interactions energy: -411.649 where: short stacking energy: -190.805 Base-Backbone interact. energy: -1.065 local terms energy: -212.639857 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -52.354 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: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -526.363465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.363465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.363465 (E_RNA) where: Base-Base interactions energy: -341.346 where: short stacking energy: -162.705 Base-Backbone interact. energy: -1.108 local terms energy: -183.908936 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -530.270598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.270598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.270598 (E_RNA) where: Base-Base interactions energy: -350.906 where: short stacking energy: -154.023 Base-Backbone interact. energy: -1.799 local terms energy: -177.564879 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -32.263 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: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -432.909016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.909016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.909016 (E_RNA) where: Base-Base interactions energy: -264.068 where: short stacking energy: -124.098 Base-Backbone interact. energy: -0.575 local terms energy: -168.266173 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -24.452 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: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -287.780415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.780415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.780415 (E_RNA) where: Base-Base interactions energy: -145.103 where: short stacking energy: -101.450 Base-Backbone interact. energy: -0.539 local terms energy: -142.138303 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -10.833 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: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -230.320166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.320166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.320166 (E_RNA) where: Base-Base interactions energy: -92.033 where: short stacking energy: -77.017 Base-Backbone interact. energy: -0.020 local terms energy: -138.267360 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -9.447 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: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -202.859488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.859488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.859488 (E_RNA) where: Base-Base interactions energy: -97.175 where: short stacking energy: -69.847 Base-Backbone interact. energy: 0.752 local terms energy: -106.436513 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: 2.949 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: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -775.521864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.521864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.521864 (E_RNA) where: Base-Base interactions energy: -539.568 where: short stacking energy: -242.918 Base-Backbone interact. energy: -1.143 local terms energy: -234.811020 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -64.301 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: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -722.087114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.087114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.087114 (E_RNA) where: Base-Base interactions energy: -467.889 where: short stacking energy: -225.850 Base-Backbone interact. energy: -1.418 local terms energy: -252.779301 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -68.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -676.180738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.180738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.180738 (E_RNA) where: Base-Base interactions energy: -463.231 where: short stacking energy: -197.937 Base-Backbone interact. energy: -0.658 local terms energy: -212.292356 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -54.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -642.016228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.016228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.016228 (E_RNA) where: Base-Base interactions energy: -432.612 where: short stacking energy: -196.123 Base-Backbone interact. energy: 0.858 local terms energy: -210.261783 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -51.173 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: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -571.013990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.013990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.013990 (E_RNA) where: Base-Base interactions energy: -371.485 where: short stacking energy: -160.078 Base-Backbone interact. energy: -1.752 local terms energy: -197.776425 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -427.483199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.483199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.483199 (E_RNA) where: Base-Base interactions energy: -269.209 where: short stacking energy: -119.777 Base-Backbone interact. energy: -0.676 local terms energy: -157.598359 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -20.643 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: 67 Temperature: 1.200000 Total energy: -503.083491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.083491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.083491 (E_RNA) where: Base-Base interactions energy: -328.225 where: short stacking energy: -131.922 Base-Backbone interact. energy: 3.021 local terms energy: -177.879350 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -28.565 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: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -279.450180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.450180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.450180 (E_RNA) where: Base-Base interactions energy: -127.234 where: short stacking energy: -72.703 Base-Backbone interact. energy: 1.096 local terms energy: -153.312216 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -3.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -237.316441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.316441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.316441 (E_RNA) where: Base-Base interactions energy: -116.235 where: short stacking energy: -71.053 Base-Backbone interact. energy: 1.564 local terms energy: -122.645977 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: 8.689 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: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -218.935913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.935913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.935913 (E_RNA) where: Base-Base interactions energy: -86.547 where: short stacking energy: -71.773 Base-Backbone interact. energy: -0.734 local terms energy: -131.655162 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -10.052 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: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -747.780301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.780301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.780301 (E_RNA) where: Base-Base interactions energy: -503.377 where: short stacking energy: -243.580 Base-Backbone interact. energy: -0.789 local terms energy: -243.614623 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -72.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -772.507635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.507635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.507635 (E_RNA) where: Base-Base interactions energy: -525.398 where: short stacking energy: -238.333 Base-Backbone interact. energy: -1.016 local terms energy: -246.093480 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -66.578 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: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -691.005905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.005905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.005905 (E_RNA) where: Base-Base interactions energy: -465.848 where: short stacking energy: -207.748 Base-Backbone interact. energy: 0.941 local terms energy: -226.099052 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -53.906 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -51.784 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: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -638.074035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.074035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.074035 (E_RNA) where: Base-Base interactions energy: -410.389 where: short stacking energy: -199.379 Base-Backbone interact. energy: -0.173 local terms energy: -227.512077 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -50.481 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -56.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -559.293448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.293448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.293448 (E_RNA) where: Base-Base interactions energy: -363.475 where: short stacking energy: -177.436 Base-Backbone interact. energy: -1.409 local terms energy: -194.409347 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -50.340 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: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -450.001781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.001781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.001781 (E_RNA) where: Base-Base interactions energy: -277.763 where: short stacking energy: -137.734 Base-Backbone interact. energy: 1.311 local terms energy: -173.549899 where: bonds (distance) C4'-P energy: -48.020 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -40.090 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -26.948 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: 68 Temperature: 1.200000 Total energy: -525.008745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.008745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.008745 (E_RNA) where: Base-Base interactions energy: -346.041 where: short stacking energy: -155.742 Base-Backbone interact. energy: -2.011 local terms energy: -176.956676 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -31.243 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: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -296.835088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.835088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.835088 (E_RNA) where: Base-Base interactions energy: -151.263 where: short stacking energy: -85.784 Base-Backbone interact. energy: -0.875 local terms energy: -144.697576 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -8.232 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: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -234.505115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.505115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.505115 (E_RNA) where: Base-Base interactions energy: -109.180 where: short stacking energy: -65.019 Base-Backbone interact. energy: -0.599 local terms energy: -124.726056 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: 2.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -215.891411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.891411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.891411 (E_RNA) where: Base-Base interactions energy: -78.087 where: short stacking energy: -51.511 Base-Backbone interact. energy: 3.459 local terms energy: -141.263225 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: 2.663 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: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -729.488093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.488093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.488093 (E_RNA) where: Base-Base interactions energy: -489.731 where: short stacking energy: -221.566 Base-Backbone interact. energy: -0.950 local terms energy: -238.807341 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -63.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -761.879561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.879561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.879561 (E_RNA) where: Base-Base interactions energy: -521.978 where: short stacking energy: -224.178 Base-Backbone interact. energy: 2.663 local terms energy: -242.564147 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -54.444 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -63.643 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: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -667.734464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.734464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.734464 (E_RNA) where: Base-Base interactions energy: -446.771 where: short stacking energy: -192.092 Base-Backbone interact. energy: -0.383 local terms energy: -220.580518 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -52.146 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -50.080 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: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -620.624299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.624299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.624299 (E_RNA) where: Base-Base interactions energy: -411.821 where: short stacking energy: -188.244 Base-Backbone interact. energy: 0.213 local terms energy: -209.017097 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -598.346660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.346660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.346660 (E_RNA) where: Base-Base interactions energy: -396.188 where: short stacking energy: -165.926 Base-Backbone interact. energy: -1.519 local terms energy: -200.639392 where: bonds (distance) C4'-P energy: -45.954 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -46.682 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: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -545.651485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.651485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.651485 (E_RNA) where: Base-Base interactions energy: -344.584 where: short stacking energy: -149.700 Base-Backbone interact. energy: 0.162 local terms energy: -201.229559 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -431.050921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.050921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.050921 (E_RNA) where: Base-Base interactions energy: -285.945 where: short stacking energy: -130.307 Base-Backbone interact. energy: 1.243 local terms energy: -146.348513 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -20.148 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: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -242.866488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.866488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.866488 (E_RNA) where: Base-Base interactions energy: -95.421 where: short stacking energy: -78.852 Base-Backbone interact. energy: -0.106 local terms energy: -147.339635 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -25.998 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: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -260.599020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.599020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.599020 (E_RNA) where: Base-Base interactions energy: -113.862 where: short stacking energy: -79.968 Base-Backbone interact. energy: -0.477 local terms energy: -146.260832 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -6.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -205.468575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.468575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.468575 (E_RNA) where: Base-Base interactions energy: -97.614 where: short stacking energy: -59.398 Base-Backbone interact. energy: -0.777 local terms energy: -107.076818 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -3.754 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: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -771.996330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.996330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.996330 (E_RNA) where: Base-Base interactions energy: -533.259 where: short stacking energy: -223.667 Base-Backbone interact. energy: -0.975 local terms energy: -237.762660 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -25.316 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: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -696.344317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.344317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.344317 (E_RNA) where: Base-Base interactions energy: -465.275 where: short stacking energy: -211.807 Base-Backbone interact. energy: -1.010 local terms energy: -230.058841 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -63.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -681.537113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.537113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.537113 (E_RNA) where: Base-Base interactions energy: -458.851 where: short stacking energy: -205.245 Base-Backbone interact. energy: -0.614 local terms energy: -222.072032 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -53.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -629.307872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.307872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.307872 (E_RNA) where: Base-Base interactions energy: -406.667 where: short stacking energy: -177.094 Base-Backbone interact. energy: 1.690 local terms energy: -224.331487 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -47.994 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: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -600.640519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.640519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.640519 (E_RNA) where: Base-Base interactions energy: -398.247 where: short stacking energy: -181.039 Base-Backbone interact. energy: -1.680 local terms energy: -200.713074 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -20.419 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: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -553.361937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.361937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.361937 (E_RNA) where: Base-Base interactions energy: -361.897 where: short stacking energy: -153.634 Base-Backbone interact. energy: -0.899 local terms energy: -190.565931 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -38.082 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: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -437.809029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.809029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.809029 (E_RNA) where: Base-Base interactions energy: -269.169 where: short stacking energy: -127.036 Base-Backbone interact. energy: 0.662 local terms energy: -169.302449 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -29.917 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: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -240.204072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.204072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.204072 (E_RNA) where: Base-Base interactions energy: -97.931 where: short stacking energy: -80.769 Base-Backbone interact. energy: -0.570 local terms energy: -141.703535 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -9.646 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: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -215.908127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.908127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.908127 (E_RNA) where: Base-Base interactions energy: -86.915 where: short stacking energy: -53.255 Base-Backbone interact. energy: -1.361 local terms energy: -127.632321 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: 9.772 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: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -195.244584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.244584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.244584 (E_RNA) where: Base-Base interactions energy: -50.427 where: short stacking energy: -43.982 Base-Backbone interact. energy: -1.106 local terms energy: -143.711678 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: 10.423 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: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -776.718991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.718991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.718991 (E_RNA) where: Base-Base interactions energy: -536.998 where: short stacking energy: -238.988 Base-Backbone interact. energy: -1.952 local terms energy: -237.768656 where: bonds (distance) C4'-P energy: -50.128 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -62.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -710.665057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.665057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.665057 (E_RNA) where: Base-Base interactions energy: -481.975 where: short stacking energy: -209.251 Base-Backbone interact. energy: -1.360 local terms energy: -227.329755 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -61.545 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: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -687.192862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.192862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.192862 (E_RNA) where: Base-Base interactions energy: -454.823 where: short stacking energy: -197.048 Base-Backbone interact. energy: -2.219 local terms energy: -230.151567 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -619.294373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.294373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.294373 (E_RNA) where: Base-Base interactions energy: -404.060 where: short stacking energy: -187.169 Base-Backbone interact. energy: -1.115 local terms energy: -214.118563 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -41.386 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: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -600.110031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.110031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.110031 (E_RNA) where: Base-Base interactions energy: -397.555 where: short stacking energy: -177.567 Base-Backbone interact. energy: -0.918 local terms energy: -201.636896 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -514.371250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.371250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.371250 (E_RNA) where: Base-Base interactions energy: -325.022 where: short stacking energy: -134.737 Base-Backbone interact. energy: -1.020 local terms energy: -188.329520 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -32.630 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: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -455.387021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.387021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.387021 (E_RNA) where: Base-Base interactions energy: -280.211 where: short stacking energy: -126.794 Base-Backbone interact. energy: -0.707 local terms energy: -174.468289 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -48.267 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -230.384529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.384529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.384529 (E_RNA) where: Base-Base interactions energy: -83.751 where: short stacking energy: -82.365 Base-Backbone interact. energy: -0.479 local terms energy: -146.154371 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -3.634 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: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -212.279261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.279261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.279261 (E_RNA) where: Base-Base interactions energy: -94.115 where: short stacking energy: -62.481 Base-Backbone interact. energy: 1.476 local terms energy: -119.640139 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: 4.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -210.260706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.260706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.260706 (E_RNA) where: Base-Base interactions energy: -71.197 where: short stacking energy: -64.973 Base-Backbone interact. energy: -0.276 local terms energy: -138.788456 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: 5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -764.086052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.086052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.086052 (E_RNA) where: Base-Base interactions energy: -529.053 where: short stacking energy: -224.130 Base-Backbone interact. energy: -0.671 local terms energy: -234.361948 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -61.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -723.188548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.188548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.188548 (E_RNA) where: Base-Base interactions energy: -492.735 where: short stacking energy: -217.597 Base-Backbone interact. energy: -1.008 local terms energy: -229.445810 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -58.751 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -58.026 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: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -702.723286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.723286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.723286 (E_RNA) where: Base-Base interactions energy: -477.185 where: short stacking energy: -195.921 Base-Backbone interact. energy: -1.669 local terms energy: -223.869548 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -55.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -646.496285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.496285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.496285 (E_RNA) where: Base-Base interactions energy: -428.545 where: short stacking energy: -177.782 Base-Backbone interact. energy: -0.747 local terms energy: -217.203954 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -55.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -563.484731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.484731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.484731 (E_RNA) where: Base-Base interactions energy: -368.840 where: short stacking energy: -168.000 Base-Backbone interact. energy: -1.871 local terms energy: -192.773680 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -43.125 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: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -508.233773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.233773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.233773 (E_RNA) where: Base-Base interactions energy: -322.261 where: short stacking energy: -157.364 Base-Backbone interact. energy: -1.168 local terms energy: -184.804825 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -30.531 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: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -420.250086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.250086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.250086 (E_RNA) where: Base-Base interactions energy: -247.433 where: short stacking energy: -130.243 Base-Backbone interact. energy: -0.308 local terms energy: -172.508521 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -21.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -240.069922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.069922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.069922 (E_RNA) where: Base-Base interactions energy: -112.513 where: short stacking energy: -81.713 Base-Backbone interact. energy: -0.497 local terms energy: -127.059572 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -9.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -222.410026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.410026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.410026 (E_RNA) where: Base-Base interactions energy: -103.673 where: short stacking energy: -59.263 Base-Backbone interact. energy: -0.511 local terms energy: -118.226479 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -6.668 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: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -258.655840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.655840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.655840 (E_RNA) where: Base-Base interactions energy: -115.126 where: short stacking energy: -86.538 Base-Backbone interact. energy: 0.242 local terms energy: -143.771742 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -8.486 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: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -766.172615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.172615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.172615 (E_RNA) where: Base-Base interactions energy: -526.645 where: short stacking energy: -235.550 Base-Backbone interact. energy: -3.542 local terms energy: -235.984905 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -60.584 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: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -704.400296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.400296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.400296 (E_RNA) where: Base-Base interactions energy: -473.428 where: short stacking energy: -207.267 Base-Backbone interact. energy: -2.993 local terms energy: -227.978762 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -56.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -675.993117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.993117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.993117 (E_RNA) where: Base-Base interactions energy: -461.540 where: short stacking energy: -215.160 Base-Backbone interact. energy: -0.075 local terms energy: -214.378197 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -57.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -673.975931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.975931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.975931 (E_RNA) where: Base-Base interactions energy: -459.862 where: short stacking energy: -182.986 Base-Backbone interact. energy: -1.663 local terms energy: -212.450960 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -59.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -577.864987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.864987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.864987 (E_RNA) where: Base-Base interactions energy: -382.496 where: short stacking energy: -161.719 Base-Backbone interact. energy: -1.723 local terms energy: -193.646044 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -39.513 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: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -502.266989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.266989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.266989 (E_RNA) where: Base-Base interactions energy: -337.038 where: short stacking energy: -164.884 Base-Backbone interact. energy: -2.815 local terms energy: -162.413692 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -30.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -436.961679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.961679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.961679 (E_RNA) where: Base-Base interactions energy: -269.207 where: short stacking energy: -134.911 Base-Backbone interact. energy: -1.042 local terms energy: -166.711967 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -29.298 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: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -336.292340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.292340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.292340 (E_RNA) where: Base-Base interactions energy: -171.572 where: short stacking energy: -88.816 Base-Backbone interact. energy: -0.080 local terms energy: -164.639570 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -6.319 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: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -245.728647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.728647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.728647 (E_RNA) where: Base-Base interactions energy: -110.179 where: short stacking energy: -69.422 Base-Backbone interact. energy: -1.498 local terms energy: -134.051604 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -3.347 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: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -238.491538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.491538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.491538 (E_RNA) where: Base-Base interactions energy: -94.264 where: short stacking energy: -56.450 Base-Backbone interact. energy: 1.012 local terms energy: -145.240333 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -4.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -766.981595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.981595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.981595 (E_RNA) where: Base-Base interactions energy: -537.727 where: short stacking energy: -224.944 Base-Backbone interact. energy: -0.769 local terms energy: -228.486003 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -54.069 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -58.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -719.379685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.379685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.379685 (E_RNA) where: Base-Base interactions energy: -480.180 where: short stacking energy: -216.326 Base-Backbone interact. energy: -0.963 local terms energy: -238.236809 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -56.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -703.680039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.680039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.680039 (E_RNA) where: Base-Base interactions energy: -475.678 where: short stacking energy: -203.842 Base-Backbone interact. energy: -1.201 local terms energy: -226.800953 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -51.903 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -60.659 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: 74 Temperature: 1.050000 Total energy: -653.442220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.442220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.442220 (E_RNA) where: Base-Base interactions energy: -430.177 where: short stacking energy: -189.439 Base-Backbone interact. energy: 0.500 local terms energy: -223.764516 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -50.844 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: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -555.537559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.537559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.537559 (E_RNA) where: Base-Base interactions energy: -367.136 where: short stacking energy: -169.372 Base-Backbone interact. energy: 2.416 local terms energy: -190.818431 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -42.658 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: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -515.446503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.446503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.446503 (E_RNA) where: Base-Base interactions energy: -326.798 where: short stacking energy: -143.207 Base-Backbone interact. energy: -1.052 local terms energy: -187.596482 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -406.263434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.263434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.263434 (E_RNA) where: Base-Base interactions energy: -242.616 where: short stacking energy: -136.536 Base-Backbone interact. energy: 0.742 local terms energy: -164.389785 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -43.629 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -30.456 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: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -323.239776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.239776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.239776 (E_RNA) where: Base-Base interactions energy: -170.495 where: short stacking energy: -87.121 Base-Backbone interact. energy: -0.754 local terms energy: -151.991041 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -11.331 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: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -216.292861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.292861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.292861 (E_RNA) where: Base-Base interactions energy: -83.607 where: short stacking energy: -63.323 Base-Backbone interact. energy: -1.569 local terms energy: -131.116367 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -4.998 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: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -234.277503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.277503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.277503 (E_RNA) where: Base-Base interactions energy: -99.636 where: short stacking energy: -66.687 Base-Backbone interact. energy: 4.265 local terms energy: -138.906151 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: 1.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -775.333872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.333872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.333872 (E_RNA) where: Base-Base interactions energy: -529.952 where: short stacking energy: -224.385 Base-Backbone interact. energy: -0.034 local terms energy: -245.347879 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -59.063 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: 75 Temperature: 0.950000 Total energy: -720.448489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.448489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.448489 (E_RNA) where: Base-Base interactions energy: -483.761 where: short stacking energy: -223.618 Base-Backbone interact. energy: -0.310 local terms energy: -236.377655 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -58.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -736.889860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.889860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.889860 (E_RNA) where: Base-Base interactions energy: -517.405 where: short stacking energy: -215.548 Base-Backbone interact. energy: 0.375 local terms energy: -219.859978 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -31.646 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: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -671.782676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.782676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.782676 (E_RNA) where: Base-Base interactions energy: -455.526 where: short stacking energy: -217.279 Base-Backbone interact. energy: -0.539 local terms energy: -215.717514 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -60.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -569.911842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.911842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.911842 (E_RNA) where: Base-Base interactions energy: -371.674 where: short stacking energy: -174.101 Base-Backbone interact. energy: -0.873 local terms energy: -197.364585 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -525.588401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.588401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.588401 (E_RNA) where: Base-Base interactions energy: -356.681 where: short stacking energy: -151.576 Base-Backbone interact. energy: 2.218 local terms energy: -171.124732 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -411.692903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.692903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.692903 (E_RNA) where: Base-Base interactions energy: -256.801 where: short stacking energy: -125.934 Base-Backbone interact. energy: -0.389 local terms energy: -154.502584 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -332.618721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.618721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.618721 (E_RNA) where: Base-Base interactions energy: -178.758 where: short stacking energy: -86.817 Base-Backbone interact. energy: 0.226 local terms energy: -154.086657 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -10.837 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: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -239.977400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.977400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.977400 (E_RNA) where: Base-Base interactions energy: -92.863 where: short stacking energy: -71.155 Base-Backbone interact. energy: -1.029 local terms energy: -146.085114 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -3.820 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: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -209.593363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.593363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.593363 (E_RNA) where: Base-Base interactions energy: -83.391 where: short stacking energy: -48.291 Base-Backbone interact. energy: -1.781 local terms energy: -124.421534 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: 14.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -775.917267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.917267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.917267 (E_RNA) where: Base-Base interactions energy: -523.206 where: short stacking energy: -229.918 Base-Backbone interact. energy: -1.706 local terms energy: -251.005366 where: bonds (distance) C4'-P energy: -51.966 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -61.918 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: 76 Temperature: 0.950000 Total energy: -711.544297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.544297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.544297 (E_RNA) where: Base-Base interactions energy: -489.211 where: short stacking energy: -207.749 Base-Backbone interact. energy: -1.654 local terms energy: -220.678637 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -58.358 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: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -698.394189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.394189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.394189 (E_RNA) where: Base-Base interactions energy: -476.258 where: short stacking energy: -196.278 Base-Backbone interact. energy: -1.109 local terms energy: -221.026982 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -55.695 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -57.098 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: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -659.376025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.376025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.376025 (E_RNA) where: Base-Base interactions energy: -438.631 where: short stacking energy: -202.304 Base-Backbone interact. energy: -1.003 local terms energy: -219.741805 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -64.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -570.372452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.372452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.372452 (E_RNA) where: Base-Base interactions energy: -375.095 where: short stacking energy: -176.228 Base-Backbone interact. energy: 2.406 local terms energy: -197.683596 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -520.322401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.322401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.322401 (E_RNA) where: Base-Base interactions energy: -331.678 where: short stacking energy: -148.224 Base-Backbone interact. energy: -1.415 local terms energy: -187.229857 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -32.292 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: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -428.802607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.802607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.802607 (E_RNA) where: Base-Base interactions energy: -257.686 where: short stacking energy: -125.612 Base-Backbone interact. energy: 0.439 local terms energy: -171.555920 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -31.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -334.598200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.598200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.598200 (E_RNA) where: Base-Base interactions energy: -186.881 where: short stacking energy: -90.083 Base-Backbone interact. energy: 0.053 local terms energy: -147.770602 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -7.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -214.963750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.963750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.963750 (E_RNA) where: Base-Base interactions energy: -96.357 where: short stacking energy: -69.702 Base-Backbone interact. energy: -2.267 local terms energy: -116.340271 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -1.621 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: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -245.027007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.027007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.027007 (E_RNA) where: Base-Base interactions energy: -123.962 where: short stacking energy: -89.491 Base-Backbone interact. energy: 1.387 local terms energy: -122.451570 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: 0.172 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: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -771.977532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.977532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.977532 (E_RNA) where: Base-Base interactions energy: -535.769 where: short stacking energy: -213.988 Base-Backbone interact. energy: -0.047 local terms energy: -236.161121 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -32.630 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: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -702.938449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.938449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.938449 (E_RNA) where: Base-Base interactions energy: -473.936 where: short stacking energy: -206.569 Base-Backbone interact. energy: -1.813 local terms energy: -227.189153 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -60.641 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: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -699.549511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.549511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.549511 (E_RNA) where: Base-Base interactions energy: -476.702 where: short stacking energy: -190.219 Base-Backbone interact. energy: -0.760 local terms energy: -222.087636 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -47.185 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: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -591.563977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.563977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.563977 (E_RNA) where: Base-Base interactions energy: -371.114 where: short stacking energy: -182.124 Base-Backbone interact. energy: -0.417 local terms energy: -220.033079 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -55.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -646.493104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.493104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.493104 (E_RNA) where: Base-Base interactions energy: -437.277 where: short stacking energy: -207.604 Base-Backbone interact. energy: -0.735 local terms energy: -208.481743 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -53.038 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: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -518.918632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.918632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.918632 (E_RNA) where: Base-Base interactions energy: -342.267 where: short stacking energy: -154.462 Base-Backbone interact. energy: 0.364 local terms energy: -177.015613 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -43.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -445.334137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.334137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.334137 (E_RNA) where: Base-Base interactions energy: -284.514 where: short stacking energy: -137.299 Base-Backbone interact. energy: -1.031 local terms energy: -159.788808 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -41.612 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -29.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -343.039293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.039293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.039293 (E_RNA) where: Base-Base interactions energy: -187.074 where: short stacking energy: -100.253 Base-Backbone interact. energy: -0.507 local terms energy: -155.458147 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -18.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -214.799495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.799495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.799495 (E_RNA) where: Base-Base interactions energy: -107.697 where: short stacking energy: -71.938 Base-Backbone interact. energy: 0.426 local terms energy: -107.528779 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: 3.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -197.750302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.750302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.750302 (E_RNA) where: Base-Base interactions energy: -70.922 where: short stacking energy: -67.414 Base-Backbone interact. energy: 1.563 local terms energy: -128.391455 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: 0.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -766.782656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.782656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.782656 (E_RNA) where: Base-Base interactions energy: -544.287 where: short stacking energy: -240.326 Base-Backbone interact. energy: -2.689 local terms energy: -219.806452 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -65.280 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: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -715.007415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.007415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.007415 (E_RNA) where: Base-Base interactions energy: -489.207 where: short stacking energy: -214.024 Base-Backbone interact. energy: -0.659 local terms energy: -225.141199 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -54.574 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -58.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -672.645295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.645295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.645295 (E_RNA) where: Base-Base interactions energy: -448.365 where: short stacking energy: -198.614 Base-Backbone interact. energy: 0.842 local terms energy: -225.122237 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -63.084 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: 78 Temperature: 1.050000 Total energy: -606.704819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.704819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.704819 (E_RNA) where: Base-Base interactions energy: -393.862 where: short stacking energy: -184.418 Base-Backbone interact. energy: -1.487 local terms energy: -211.356237 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -648.475382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.475382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.475382 (E_RNA) where: Base-Base interactions energy: -445.913 where: short stacking energy: -211.023 Base-Backbone interact. energy: -0.657 local terms energy: -201.905926 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -53.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -547.471786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.471786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.471786 (E_RNA) where: Base-Base interactions energy: -342.639 where: short stacking energy: -161.384 Base-Backbone interact. energy: -2.057 local terms energy: -202.775846 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -416.258300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.258300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.258300 (E_RNA) where: Base-Base interactions energy: -259.586 where: short stacking energy: -134.303 Base-Backbone interact. energy: 0.426 local terms energy: -157.097955 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -22.045 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: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -478.795156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.795156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.795156 (E_RNA) where: Base-Base interactions energy: -302.043 where: short stacking energy: -129.142 Base-Backbone interact. energy: 0.383 local terms energy: -177.134851 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -256.752305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.752305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.752305 (E_RNA) where: Base-Base interactions energy: -113.939 where: short stacking energy: -81.783 Base-Backbone interact. energy: -1.100 local terms energy: -141.713155 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -6.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -194.879952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.879952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.879952 (E_RNA) where: Base-Base interactions energy: -72.498 where: short stacking energy: -55.328 Base-Backbone interact. energy: -0.777 local terms energy: -121.604194 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: 4.316 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: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -761.450297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.450297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.450297 (E_RNA) where: Base-Base interactions energy: -534.992 where: short stacking energy: -231.072 Base-Backbone interact. energy: -2.434 local terms energy: -224.023962 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -51.425 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -61.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -734.293740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.293740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.293740 (E_RNA) where: Base-Base interactions energy: -484.687 where: short stacking energy: -209.097 Base-Backbone interact. energy: -2.825 local terms energy: -246.782082 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -58.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -670.392772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.392772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.392772 (E_RNA) where: Base-Base interactions energy: -447.451 where: short stacking energy: -209.858 Base-Backbone interact. energy: 4.478 local terms energy: -227.419628 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -47.580 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -56.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -678.848688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.848688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.848688 (E_RNA) where: Base-Base interactions energy: -441.568 where: short stacking energy: -196.472 Base-Backbone interact. energy: 0.168 local terms energy: -237.449262 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -61.020 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: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -567.986359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.986359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.986359 (E_RNA) where: Base-Base interactions energy: -379.743 where: short stacking energy: -151.239 Base-Backbone interact. energy: -1.985 local terms energy: -186.258549 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -36.337 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: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -514.365830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.365830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.365830 (E_RNA) where: Base-Base interactions energy: -334.785 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.957 local terms energy: -178.624418 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -395.182971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.182971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.182971 (E_RNA) where: Base-Base interactions energy: -250.117 where: short stacking energy: -134.642 Base-Backbone interact. energy: 3.337 local terms energy: -148.403551 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -24.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -458.864187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.864187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.864187 (E_RNA) where: Base-Base interactions energy: -269.438 where: short stacking energy: -126.105 Base-Backbone interact. energy: -1.023 local terms energy: -188.403312 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -28.983 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: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -257.013891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.013891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.013891 (E_RNA) where: Base-Base interactions energy: -115.794 where: short stacking energy: -83.237 Base-Backbone interact. energy: -0.281 local terms energy: -140.939072 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -8.860 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: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -229.735038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.735038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.735038 (E_RNA) where: Base-Base interactions energy: -94.708 where: short stacking energy: -71.498 Base-Backbone interact. energy: -0.522 local terms energy: -134.505674 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -10.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -786.570778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.570778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.570778 (E_RNA) where: Base-Base interactions energy: -547.809 where: short stacking energy: -231.059 Base-Backbone interact. energy: 1.011 local terms energy: -239.772417 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -41.036 tors. eta vs tors. theta energy: -60.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -731.189416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.189416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.189416 (E_RNA) where: Base-Base interactions energy: -492.387 where: short stacking energy: -204.467 Base-Backbone interact. energy: -2.307 local terms energy: -236.495434 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -31.640 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: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -665.031790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.031790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.031790 (E_RNA) where: Base-Base interactions energy: -459.178 where: short stacking energy: -198.226 Base-Backbone interact. energy: -0.049 local terms energy: -205.804140 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -46.578 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: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -639.985972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.985972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.985972 (E_RNA) where: Base-Base interactions energy: -423.920 where: short stacking energy: -181.060 Base-Backbone interact. energy: 0.050 local terms energy: -216.115248 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -51.765 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: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -548.808864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.808864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.808864 (E_RNA) where: Base-Base interactions energy: -338.655 where: short stacking energy: -156.411 Base-Backbone interact. energy: -1.529 local terms energy: -208.625269 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -42.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -483.185622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.185622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.185622 (E_RNA) where: Base-Base interactions energy: -318.698 where: short stacking energy: -143.905 Base-Backbone interact. energy: -0.805 local terms energy: -163.683147 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -19.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -460.991897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.991897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.991897 (E_RNA) where: Base-Base interactions energy: -292.497 where: short stacking energy: -133.779 Base-Backbone interact. energy: -0.883 local terms energy: -167.612563 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -31.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -365.577721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.577721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.577721 (E_RNA) where: Base-Base interactions energy: -211.147 where: short stacking energy: -103.865 Base-Backbone interact. energy: -1.890 local terms energy: -152.540508 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -21.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -241.026755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.026755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.026755 (E_RNA) where: Base-Base interactions energy: -118.179 where: short stacking energy: -96.391 Base-Backbone interact. energy: 0.785 local terms energy: -123.633406 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -6.713 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: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -224.178385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.178385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.178385 (E_RNA) where: Base-Base interactions energy: -116.470 where: short stacking energy: -78.177 Base-Backbone interact. energy: 1.687 local terms energy: -109.395014 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: 7.462 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: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -786.182598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.182598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.182598 (E_RNA) where: Base-Base interactions energy: -541.951 where: short stacking energy: -231.864 Base-Backbone interact. energy: -2.217 local terms energy: -242.014399 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -56.130 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -62.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -704.434969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.434969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.434969 (E_RNA) where: Base-Base interactions energy: -478.738 where: short stacking energy: -204.903 Base-Backbone interact. energy: -1.724 local terms energy: -223.972436 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -53.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -665.236768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.236768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.236768 (E_RNA) where: Base-Base interactions energy: -442.982 where: short stacking energy: -211.247 Base-Backbone interact. energy: -0.292 local terms energy: -221.963481 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -59.556 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: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -679.479955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.479955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.479955 (E_RNA) where: Base-Base interactions energy: -449.979 where: short stacking energy: -215.673 Base-Backbone interact. energy: -0.974 local terms energy: -228.526238 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -57.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -557.986620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.986620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.986620 (E_RNA) where: Base-Base interactions energy: -361.170 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.863 local terms energy: -195.954118 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -41.691 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: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -492.494726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.494726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.494726 (E_RNA) where: Base-Base interactions energy: -311.364 where: short stacking energy: -136.227 Base-Backbone interact. energy: -1.790 local terms energy: -179.340542 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -22.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -477.628930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.628930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.628930 (E_RNA) where: Base-Base interactions energy: -298.495 where: short stacking energy: -143.948 Base-Backbone interact. energy: -1.829 local terms energy: -177.305054 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -30.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -345.225723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.225723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.225723 (E_RNA) where: Base-Base interactions energy: -195.172 where: short stacking energy: -99.526 Base-Backbone interact. energy: 3.096 local terms energy: -153.150296 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -4.339 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: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -226.642895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.642895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.642895 (E_RNA) where: Base-Base interactions energy: -111.225 where: short stacking energy: -101.968 Base-Backbone interact. energy: 0.251 local terms energy: -115.669180 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -12.536 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: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -206.987352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.987352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.987352 (E_RNA) where: Base-Base interactions energy: -86.747 where: short stacking energy: -54.043 Base-Backbone interact. energy: 2.048 local terms energy: -122.288257 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: 13.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -789.310225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.310225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.310225 (E_RNA) where: Base-Base interactions energy: -550.255 where: short stacking energy: -235.015 Base-Backbone interact. energy: -0.572 local terms energy: -238.483559 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -62.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -704.271288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.271288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.271288 (E_RNA) where: Base-Base interactions energy: -467.560 where: short stacking energy: -191.938 Base-Backbone interact. energy: -2.264 local terms energy: -234.447366 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -51.650 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -58.377 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: 82 Temperature: 1.000000 Total energy: -661.286210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.286210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.286210 (E_RNA) where: Base-Base interactions energy: -438.580 where: short stacking energy: -197.174 Base-Backbone interact. energy: -0.331 local terms energy: -222.375301 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -647.983139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.983139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.983139 (E_RNA) where: Base-Base interactions energy: -433.726 where: short stacking energy: -191.731 Base-Backbone interact. energy: -0.150 local terms energy: -214.106946 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -51.914 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: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -537.761155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.761155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.761155 (E_RNA) where: Base-Base interactions energy: -360.257 where: short stacking energy: -181.810 Base-Backbone interact. energy: 0.966 local terms energy: -178.470269 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -35.962 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: 82 Temperature: 1.150000 Total energy: -550.131388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.131388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.131388 (E_RNA) where: Base-Base interactions energy: -355.963 where: short stacking energy: -156.328 Base-Backbone interact. energy: -1.339 local terms energy: -192.828743 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -39.228 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: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -456.626405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.626405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.626405 (E_RNA) where: Base-Base interactions energy: -297.196 where: short stacking energy: -110.651 Base-Backbone interact. energy: -2.161 local terms energy: -157.269321 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -20.744 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: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -360.010252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.010252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.010252 (E_RNA) where: Base-Base interactions energy: -195.070 where: short stacking energy: -102.057 Base-Backbone interact. energy: -0.791 local terms energy: -164.149471 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -23.487 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: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -201.818521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.818521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.818521 (E_RNA) where: Base-Base interactions energy: -81.727 where: short stacking energy: -76.068 Base-Backbone interact. energy: 1.458 local terms energy: -121.550268 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: 2.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -198.634561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.634561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.634561 (E_RNA) where: Base-Base interactions energy: -53.170 where: short stacking energy: -45.820 Base-Backbone interact. energy: -0.657 local terms energy: -144.807263 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: 4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -778.114537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.114537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.114537 (E_RNA) where: Base-Base interactions energy: -533.440 where: short stacking energy: -230.002 Base-Backbone interact. energy: -0.800 local terms energy: -243.874398 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -55.792 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -59.045 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: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -716.099410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.099410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.099410 (E_RNA) where: Base-Base interactions energy: -480.545 where: short stacking energy: -206.454 Base-Backbone interact. energy: -1.990 local terms energy: -233.564214 where: bonds (distance) C4'-P energy: -50.950 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -55.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -632.251030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.251030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.251030 (E_RNA) where: Base-Base interactions energy: -414.544 where: short stacking energy: -174.799 Base-Backbone interact. energy: -0.312 local terms energy: -217.395483 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -53.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -674.051842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.051842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.051842 (E_RNA) where: Base-Base interactions energy: -440.844 where: short stacking energy: -209.971 Base-Backbone interact. energy: -2.728 local terms energy: -230.479980 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -63.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -514.111793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.111793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.111793 (E_RNA) where: Base-Base interactions energy: -324.046 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.773 local terms energy: -189.293088 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -560.157781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.157781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.157781 (E_RNA) where: Base-Base interactions energy: -365.503 where: short stacking energy: -172.145 Base-Backbone interact. energy: -1.344 local terms energy: -193.310165 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -454.681348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.681348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.681348 (E_RNA) where: Base-Base interactions energy: -289.176 where: short stacking energy: -136.344 Base-Backbone interact. energy: -0.982 local terms energy: -164.523456 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -24.666 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: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -341.412732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.412732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.412732 (E_RNA) where: Base-Base interactions energy: -193.243 where: short stacking energy: -103.955 Base-Backbone interact. energy: 0.251 local terms energy: -148.421013 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -13.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -231.354525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.354525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.354525 (E_RNA) where: Base-Base interactions energy: -87.966 where: short stacking energy: -61.214 Base-Backbone interact. energy: 1.481 local terms energy: -144.870285 where: bonds (distance) C4'-P energy: -49.022 bonds (distance) P-C4' energy: -41.123 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: 6.446 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: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -198.855520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.855520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.855520 (E_RNA) where: Base-Base interactions energy: -77.532 where: short stacking energy: -60.663 Base-Backbone interact. energy: -0.396 local terms energy: -120.927489 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -20.056 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: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -712.778268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.778268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.778268 (E_RNA) where: Base-Base interactions energy: -478.608 where: short stacking energy: -205.997 Base-Backbone interact. energy: -1.977 local terms energy: -232.193781 where: bonds (distance) C4'-P energy: -50.958 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -55.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -768.377422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.377422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.377422 (E_RNA) where: Base-Base interactions energy: -530.688 where: short stacking energy: -221.617 Base-Backbone interact. energy: -1.021 local terms energy: -236.668219 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -60.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -679.723558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.723558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.723558 (E_RNA) where: Base-Base interactions energy: -451.819 where: short stacking energy: -204.553 Base-Backbone interact. energy: -1.118 local terms energy: -226.786738 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -60.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -634.246028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.246028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.246028 (E_RNA) where: Base-Base interactions energy: -416.257 where: short stacking energy: -184.497 Base-Backbone interact. energy: 0.277 local terms energy: -218.265949 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -53.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -555.544619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.544619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.544619 (E_RNA) where: Base-Base interactions energy: -372.511 where: short stacking energy: -166.188 Base-Backbone interact. energy: -1.435 local terms energy: -181.599047 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -37.254 flat angles P-C4'-P energy: -27.414 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: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -475.311538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.311538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.311538 (E_RNA) where: Base-Base interactions energy: -305.774 where: short stacking energy: -133.723 Base-Backbone interact. energy: 0.520 local terms energy: -170.057401 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -24.211 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: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -454.124834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.124834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.124834 (E_RNA) where: Base-Base interactions energy: -297.356 where: short stacking energy: -121.567 Base-Backbone interact. energy: -1.263 local terms energy: -155.505234 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -23.127 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: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -378.583742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.583742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.583742 (E_RNA) where: Base-Base interactions energy: -226.227 where: short stacking energy: -131.948 Base-Backbone interact. energy: -1.441 local terms energy: -150.916101 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -21.650 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: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -286.110026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.110026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.110026 (E_RNA) where: Base-Base interactions energy: -169.963 where: short stacking energy: -73.274 Base-Backbone interact. energy: 1.128 local terms energy: -117.274943 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -22.881 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: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -215.086971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.086971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.086971 (E_RNA) where: Base-Base interactions energy: -84.275 where: short stacking energy: -51.199 Base-Backbone interact. energy: 0.721 local terms energy: -131.532228 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: 3.261 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: 85 Temperature: 0.900000 Total energy: -730.846617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.846617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.846617 (E_RNA) where: Base-Base interactions energy: -479.669 where: short stacking energy: -230.446 Base-Backbone interact. energy: -4.457 local terms energy: -246.720948 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -36.864 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: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -751.121018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.121018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.121018 (E_RNA) where: Base-Base interactions energy: -518.682 where: short stacking energy: -219.745 Base-Backbone interact. energy: 1.012 local terms energy: -233.451078 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -56.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -671.034670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.034670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.034670 (E_RNA) where: Base-Base interactions energy: -455.152 where: short stacking energy: -212.414 Base-Backbone interact. energy: -2.437 local terms energy: -213.446372 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -54.609 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: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -618.535819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.535819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.535819 (E_RNA) where: Base-Base interactions energy: -418.040 where: short stacking energy: -180.325 Base-Backbone interact. energy: -1.624 local terms energy: -198.871958 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -582.775446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.775446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.775446 (E_RNA) where: Base-Base interactions energy: -378.958 where: short stacking energy: -172.628 Base-Backbone interact. energy: -1.767 local terms energy: -202.049701 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -47.887 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: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -517.894687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.894687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.894687 (E_RNA) where: Base-Base interactions energy: -326.455 where: short stacking energy: -152.875 Base-Backbone interact. energy: 2.052 local terms energy: -193.491249 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -441.054049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.054049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.054049 (E_RNA) where: Base-Base interactions energy: -279.125 where: short stacking energy: -131.376 Base-Backbone interact. energy: 0.286 local terms energy: -162.214999 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -357.470300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.470300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.470300 (E_RNA) where: Base-Base interactions energy: -215.944 where: short stacking energy: -96.903 Base-Backbone interact. energy: 8.527 local terms energy: -150.052914 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -8.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -284.518084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.518084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.518084 (E_RNA) where: Base-Base interactions energy: -153.358 where: short stacking energy: -86.279 Base-Backbone interact. energy: -0.483 local terms energy: -130.677394 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -2.738 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: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -195.323007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.323007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.323007 (E_RNA) where: Base-Base interactions energy: -76.805 where: short stacking energy: -63.381 Base-Backbone interact. energy: -1.277 local terms energy: -117.241105 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: 12.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -779.707935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.707935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.707935 (E_RNA) where: Base-Base interactions energy: -531.892 where: short stacking energy: -230.324 Base-Backbone interact. energy: -1.039 local terms energy: -246.777462 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -50.441 flat angles C4'-P-C4' energy: -52.663 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -61.025 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: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -709.851269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.851269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.851269 (E_RNA) where: Base-Base interactions energy: -467.676 where: short stacking energy: -218.142 Base-Backbone interact. energy: -2.178 local terms energy: -239.996880 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -61.965 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: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -675.177932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.177932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.177932 (E_RNA) where: Base-Base interactions energy: -455.784 where: short stacking energy: -208.096 Base-Backbone interact. energy: -0.917 local terms energy: -218.476871 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -622.084426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.084426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.084426 (E_RNA) where: Base-Base interactions energy: -418.503 where: short stacking energy: -176.912 Base-Backbone interact. energy: -1.059 local terms energy: -202.522020 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -49.423 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: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -519.643585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.643585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.643585 (E_RNA) where: Base-Base interactions energy: -321.463 where: short stacking energy: -153.044 Base-Backbone interact. energy: -1.570 local terms energy: -196.611100 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -41.307 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: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -571.882723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.882723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.882723 (E_RNA) where: Base-Base interactions energy: -374.111 where: short stacking energy: -186.195 Base-Backbone interact. energy: -0.319 local terms energy: -197.452834 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -442.433335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.433335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.433335 (E_RNA) where: Base-Base interactions energy: -278.933 where: short stacking energy: -106.943 Base-Backbone interact. energy: -0.103 local terms energy: -163.398287 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -24.683 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: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -391.627737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.627737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.627737 (E_RNA) where: Base-Base interactions energy: -230.378 where: short stacking energy: -108.144 Base-Backbone interact. energy: -0.743 local terms energy: -160.506232 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -20.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -272.766979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.766979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.766979 (E_RNA) where: Base-Base interactions energy: -127.932 where: short stacking energy: -80.262 Base-Backbone interact. energy: -2.037 local terms energy: -142.798373 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -1.674 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: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -209.116026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.116026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.116026 (E_RNA) where: Base-Base interactions energy: -80.102 where: short stacking energy: -56.580 Base-Backbone interact. energy: -1.287 local terms energy: -127.726871 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -13.653 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: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -768.403568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.403568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.403568 (E_RNA) where: Base-Base interactions energy: -540.941 where: short stacking energy: -233.534 Base-Backbone interact. energy: -0.123 local terms energy: -227.338835 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -58.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -707.446872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.446872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.446872 (E_RNA) where: Base-Base interactions energy: -470.790 where: short stacking energy: -209.688 Base-Backbone interact. energy: -2.072 local terms energy: -234.585428 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -48.388 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -60.996 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: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -691.158110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.158110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.158110 (E_RNA) where: Base-Base interactions energy: -466.485 where: short stacking energy: -199.500 Base-Backbone interact. energy: -0.871 local terms energy: -223.802139 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -57.931 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: 87 Temperature: 1.050000 Total energy: -606.381004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.381004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.381004 (E_RNA) where: Base-Base interactions energy: -380.561 where: short stacking energy: -194.141 Base-Backbone interact. energy: -1.414 local terms energy: -224.405651 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -38.163 tors. eta vs tors. theta energy: -52.585 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: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -522.990353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.990353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.990353 (E_RNA) where: Base-Base interactions energy: -338.492 where: short stacking energy: -162.209 Base-Backbone interact. energy: -1.763 local terms energy: -182.735163 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -35.076 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: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -506.643917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.643917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.643917 (E_RNA) where: Base-Base interactions energy: -326.740 where: short stacking energy: -140.006 Base-Backbone interact. energy: -0.662 local terms energy: -179.241871 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -34.009 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: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -466.224260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.224260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.224260 (E_RNA) where: Base-Base interactions energy: -291.174 where: short stacking energy: -126.366 Base-Backbone interact. energy: 1.796 local terms energy: -176.847037 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -23.099 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: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -366.090218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.090218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.090218 (E_RNA) where: Base-Base interactions energy: -223.911 where: short stacking energy: -101.040 Base-Backbone interact. energy: 1.008 local terms energy: -143.186895 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -20.858 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: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -244.746765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.746765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.746765 (E_RNA) where: Base-Base interactions energy: -105.069 where: short stacking energy: -76.142 Base-Backbone interact. energy: -1.230 local terms energy: -138.447013 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: 4.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -210.741241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.741241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.741241 (E_RNA) where: Base-Base interactions energy: -89.887 where: short stacking energy: -72.418 Base-Backbone interact. energy: 5.049 local terms energy: -125.903411 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: 4.823 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: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -770.004694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.004694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.004694 (E_RNA) where: Base-Base interactions energy: -525.674 where: short stacking energy: -226.956 Base-Backbone interact. energy: 0.318 local terms energy: -244.648499 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -63.991 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: 88 Temperature: 0.950000 Total energy: -723.173220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.173220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.173220 (E_RNA) where: Base-Base interactions energy: -488.039 where: short stacking energy: -210.218 Base-Backbone interact. energy: -0.001 local terms energy: -235.132934 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -61.741 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: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -690.146226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.146226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.146226 (E_RNA) where: Base-Base interactions energy: -457.570 where: short stacking energy: -207.801 Base-Backbone interact. energy: -0.642 local terms energy: -231.933568 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -58.426 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: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -651.487887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.487887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.487887 (E_RNA) where: Base-Base interactions energy: -450.218 where: short stacking energy: -195.811 Base-Backbone interact. energy: 0.134 local terms energy: -201.403734 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -54.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -511.042078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.042078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.042078 (E_RNA) where: Base-Base interactions energy: -343.490 where: short stacking energy: -147.219 Base-Backbone interact. energy: 0.837 local terms energy: -168.388271 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -39.016 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: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -515.928092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.928092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.928092 (E_RNA) where: Base-Base interactions energy: -325.517 where: short stacking energy: -164.649 Base-Backbone interact. energy: -1.644 local terms energy: -188.767492 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -455.706112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.706112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.706112 (E_RNA) where: Base-Base interactions energy: -280.470 where: short stacking energy: -119.258 Base-Backbone interact. energy: 3.036 local terms energy: -178.272099 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -25.901 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: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -347.840283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.840283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.840283 (E_RNA) where: Base-Base interactions energy: -201.691 where: short stacking energy: -109.595 Base-Backbone interact. energy: -0.345 local terms energy: -145.804675 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -230.727361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.727361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.727361 (E_RNA) where: Base-Base interactions energy: -102.765 where: short stacking energy: -85.082 Base-Backbone interact. energy: 2.520 local terms energy: -130.482269 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -3.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -248.017819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.017819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.017819 (E_RNA) where: Base-Base interactions energy: -126.250 where: short stacking energy: -66.381 Base-Backbone interact. energy: 0.262 local terms energy: -122.029773 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: 3.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -788.369633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.369633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.369633 (E_RNA) where: Base-Base interactions energy: -537.948 where: short stacking energy: -238.158 Base-Backbone interact. energy: 1.386 local terms energy: -251.807064 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -42.004 tors. eta vs tors. theta energy: -62.034 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: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -714.001701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.001701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.001701 (E_RNA) where: Base-Base interactions energy: -479.444 where: short stacking energy: -224.226 Base-Backbone interact. energy: -1.927 local terms energy: -232.630924 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -52.635 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -60.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -669.080947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.080947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.080947 (E_RNA) where: Base-Base interactions energy: -444.833 where: short stacking energy: -195.901 Base-Backbone interact. energy: -0.595 local terms energy: -223.652499 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -57.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -661.646222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.646222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.646222 (E_RNA) where: Base-Base interactions energy: -438.876 where: short stacking energy: -198.982 Base-Backbone interact. energy: 1.176 local terms energy: -223.946630 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -54.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -535.963081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.963081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.963081 (E_RNA) where: Base-Base interactions energy: -342.236 where: short stacking energy: -151.732 Base-Backbone interact. energy: 0.333 local terms energy: -194.060187 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -37.198 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: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -520.684719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.684719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.684719 (E_RNA) where: Base-Base interactions energy: -317.292 where: short stacking energy: -142.255 Base-Backbone interact. energy: -2.218 local terms energy: -201.174868 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -459.554036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.554036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.554036 (E_RNA) where: Base-Base interactions energy: -304.264 where: short stacking energy: -132.709 Base-Backbone interact. energy: -0.991 local terms energy: -154.298775 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -25.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -336.577316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.577316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.577316 (E_RNA) where: Base-Base interactions energy: -187.585 where: short stacking energy: -109.259 Base-Backbone interact. energy: 1.168 local terms energy: -150.160918 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -31.910 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: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -241.776732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.776732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.776732 (E_RNA) where: Base-Base interactions energy: -100.159 where: short stacking energy: -83.857 Base-Backbone interact. energy: 2.028 local terms energy: -143.646080 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -17.507 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: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -256.433275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.433275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.433275 (E_RNA) where: Base-Base interactions energy: -130.800 where: short stacking energy: -70.079 Base-Backbone interact. energy: 1.127 local terms energy: -126.760956 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: 2.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -774.908023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.908023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.908023 (E_RNA) where: Base-Base interactions energy: -536.048 where: short stacking energy: -242.633 Base-Backbone interact. energy: -2.248 local terms energy: -236.612151 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -30.740 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: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -689.496606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.496606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.496606 (E_RNA) where: Base-Base interactions energy: -464.505 where: short stacking energy: -220.465 Base-Backbone interact. energy: -0.723 local terms energy: -224.268831 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -64.310 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: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -654.587630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.587630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.587630 (E_RNA) where: Base-Base interactions energy: -435.986 where: short stacking energy: -194.482 Base-Backbone interact. energy: -1.328 local terms energy: -217.273788 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -58.769 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: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -623.985482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.985482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.985482 (E_RNA) where: Base-Base interactions energy: -412.510 where: short stacking energy: -179.254 Base-Backbone interact. energy: -0.672 local terms energy: -210.803704 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -54.842 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: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -565.738716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.738716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.738716 (E_RNA) where: Base-Base interactions energy: -369.746 where: short stacking energy: -189.714 Base-Backbone interact. energy: -0.434 local terms energy: -195.558528 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -57.985 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: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -527.034120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.034120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.034120 (E_RNA) where: Base-Base interactions energy: -332.392 where: short stacking energy: -157.751 Base-Backbone interact. energy: -1.972 local terms energy: -192.670692 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -42.380 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: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -463.817348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.817348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.817348 (E_RNA) where: Base-Base interactions energy: -281.694 where: short stacking energy: -142.202 Base-Backbone interact. energy: 0.398 local terms energy: -182.522000 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -26.648 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: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -285.633042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.633042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.633042 (E_RNA) where: Base-Base interactions energy: -138.116 where: short stacking energy: -87.849 Base-Backbone interact. energy: -0.462 local terms energy: -147.055085 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -5.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -246.781518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.781518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.781518 (E_RNA) where: Base-Base interactions energy: -126.133 where: short stacking energy: -88.045 Base-Backbone interact. energy: 3.571 local terms energy: -124.219290 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -2.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -194.261459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.261459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.261459 (E_RNA) where: Base-Base interactions energy: -58.898 where: short stacking energy: -54.979 Base-Backbone interact. energy: -0.222 local terms energy: -135.141480 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -14.289 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: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -778.451878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.451878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.451878 (E_RNA) where: Base-Base interactions energy: -535.336 where: short stacking energy: -223.578 Base-Backbone interact. energy: -0.631 local terms energy: -242.485075 where: bonds (distance) C4'-P energy: -51.199 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -60.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -680.310653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.310653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.310653 (E_RNA) where: Base-Base interactions energy: -461.711 where: short stacking energy: -196.483 Base-Backbone interact. energy: -1.133 local terms energy: -217.466599 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -646.203748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.203748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.203748 (E_RNA) where: Base-Base interactions energy: -435.425 where: short stacking energy: -187.253 Base-Backbone interact. energy: -1.704 local terms energy: -209.074326 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -44.707 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: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -630.125182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.125182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.125182 (E_RNA) where: Base-Base interactions energy: -412.352 where: short stacking energy: -184.022 Base-Backbone interact. energy: -0.888 local terms energy: -216.884995 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -56.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -577.513339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.513339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.513339 (E_RNA) where: Base-Base interactions energy: -367.925 where: short stacking energy: -168.559 Base-Backbone interact. energy: -1.834 local terms energy: -207.754386 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -51.500 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: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -530.769051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.769051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.769051 (E_RNA) where: Base-Base interactions energy: -342.976 where: short stacking energy: -148.700 Base-Backbone interact. energy: 1.068 local terms energy: -188.860763 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -35.664 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: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -463.119894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.119894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.119894 (E_RNA) where: Base-Base interactions energy: -289.973 where: short stacking energy: -149.814 Base-Backbone interact. energy: -0.793 local terms energy: -172.353769 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -31.022 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: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -288.688967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.688967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.688967 (E_RNA) where: Base-Base interactions energy: -153.782 where: short stacking energy: -84.807 Base-Backbone interact. energy: 0.490 local terms energy: -135.396994 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -5.905 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: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -257.028430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.028430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.028430 (E_RNA) where: Base-Base interactions energy: -124.303 where: short stacking energy: -91.879 Base-Backbone interact. energy: 0.386 local terms energy: -133.112061 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: 1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -214.451305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.451305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.451305 (E_RNA) where: Base-Base interactions energy: -85.065 where: short stacking energy: -76.889 Base-Backbone interact. energy: -0.364 local terms energy: -129.021896 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -10.670 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: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -770.945940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.945940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.945940 (E_RNA) where: Base-Base interactions energy: -520.662 where: short stacking energy: -227.142 Base-Backbone interact. energy: -0.206 local terms energy: -250.078081 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -57.832 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: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -687.375212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.375212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.375212 (E_RNA) where: Base-Base interactions energy: -459.454 where: short stacking energy: -211.964 Base-Backbone interact. energy: 2.429 local terms energy: -230.350295 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -52.343 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -55.135 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: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -657.942551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.942551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.942551 (E_RNA) where: Base-Base interactions energy: -440.509 where: short stacking energy: -185.504 Base-Backbone interact. energy: 0.806 local terms energy: -218.239299 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -50.020 flat angles P-C4'-P energy: -30.111 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: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -620.182313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.182313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.182313 (E_RNA) where: Base-Base interactions energy: -415.476 where: short stacking energy: -175.085 Base-Backbone interact. energy: -0.199 local terms energy: -204.507079 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -37.736 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: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -542.529324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.529324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.529324 (E_RNA) where: Base-Base interactions energy: -341.536 where: short stacking energy: -153.923 Base-Backbone interact. energy: -2.041 local terms energy: -198.951498 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -490.658029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.658029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.658029 (E_RNA) where: Base-Base interactions energy: -314.102 where: short stacking energy: -147.991 Base-Backbone interact. energy: -0.232 local terms energy: -176.324142 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -458.227497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.227497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.227497 (E_RNA) where: Base-Base interactions energy: -287.127 where: short stacking energy: -119.710 Base-Backbone interact. energy: 0.517 local terms energy: -171.617153 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -21.952 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: 92 Temperature: 1.250000 Total energy: -229.452511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.452511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.452511 (E_RNA) where: Base-Base interactions energy: -102.746 where: short stacking energy: -70.072 Base-Backbone interact. energy: 0.494 local terms energy: -127.200505 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: 3.775 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: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -281.596475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.596475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.596475 (E_RNA) where: Base-Base interactions energy: -117.303 where: short stacking energy: -78.532 Base-Backbone interact. energy: 0.384 local terms energy: -164.677141 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -9.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -194.527268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.527268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.527268 (E_RNA) where: Base-Base interactions energy: -62.487 where: short stacking energy: -59.534 Base-Backbone interact. energy: 0.293 local terms energy: -132.333154 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -23.723 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: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -765.706896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.706896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.706896 (E_RNA) where: Base-Base interactions energy: -529.911 where: short stacking energy: -215.602 Base-Backbone interact. energy: 0.264 local terms energy: -236.060115 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -60.923 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: 93 Temperature: 0.950000 Total energy: -684.690836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.690836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.690836 (E_RNA) where: Base-Base interactions energy: -464.239 where: short stacking energy: -209.930 Base-Backbone interact. energy: -1.791 local terms energy: -218.661270 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -57.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -683.657173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.657173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.657173 (E_RNA) where: Base-Base interactions energy: -464.377 where: short stacking energy: -216.016 Base-Backbone interact. energy: -0.762 local terms energy: -218.518187 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -54.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -592.506186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.506186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.506186 (E_RNA) where: Base-Base interactions energy: -395.218 where: short stacking energy: -178.342 Base-Backbone interact. energy: -1.123 local terms energy: -196.165235 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -591.871444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.871444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.871444 (E_RNA) where: Base-Base interactions energy: -392.779 where: short stacking energy: -172.955 Base-Backbone interact. energy: -0.592 local terms energy: -198.501025 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -527.736707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.736707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.736707 (E_RNA) where: Base-Base interactions energy: -337.816 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.154 local terms energy: -189.766341 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -475.228556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.228556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.228556 (E_RNA) where: Base-Base interactions energy: -292.688 where: short stacking energy: -155.210 Base-Backbone interact. energy: -0.900 local terms energy: -181.640411 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -35.656 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: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -273.284103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.284103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.284103 (E_RNA) where: Base-Base interactions energy: -130.820 where: short stacking energy: -88.992 Base-Backbone interact. energy: 5.318 local terms energy: -147.782736 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -9.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -212.975604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.975604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.975604 (E_RNA) where: Base-Base interactions energy: -80.439 where: short stacking energy: -65.079 Base-Backbone interact. energy: -1.684 local terms energy: -130.853285 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -1.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -195.124051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.124051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.124051 (E_RNA) where: Base-Base interactions energy: -62.546 where: short stacking energy: -42.813 Base-Backbone interact. energy: -0.332 local terms energy: -132.246420 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: 3.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -758.271245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.271245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.271245 (E_RNA) where: Base-Base interactions energy: -516.366 where: short stacking energy: -222.958 Base-Backbone interact. energy: -3.290 local terms energy: -238.614952 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -54.753 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -66.499 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: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -705.646091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.646091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.646091 (E_RNA) where: Base-Base interactions energy: -475.127 where: short stacking energy: -212.040 Base-Backbone interact. energy: 0.493 local terms energy: -231.011629 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -60.434 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: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -641.881678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.881678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.881678 (E_RNA) where: Base-Base interactions energy: -405.601 where: short stacking energy: -198.510 Base-Backbone interact. energy: -1.565 local terms energy: -234.715566 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -58.343 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: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -611.241038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.241038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.241038 (E_RNA) where: Base-Base interactions energy: -414.731 where: short stacking energy: -171.696 Base-Backbone interact. energy: 0.330 local terms energy: -196.840171 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -47.748 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: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -552.112199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.112199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.112199 (E_RNA) where: Base-Base interactions energy: -363.308 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.928 local terms energy: -187.875662 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -578.926427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.926427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.926427 (E_RNA) where: Base-Base interactions energy: -363.840 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.806 local terms energy: -214.279873 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -54.868 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: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -512.551132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.551132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.551132 (E_RNA) where: Base-Base interactions energy: -331.340 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.703 local terms energy: -180.508805 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -39.680 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: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -288.389310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.389310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.389310 (E_RNA) where: Base-Base interactions energy: -132.344 where: short stacking energy: -99.543 Base-Backbone interact. energy: 0.169 local terms energy: -156.214302 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -16.811 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: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -208.337621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.337621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.337621 (E_RNA) where: Base-Base interactions energy: -72.022 where: short stacking energy: -69.854 Base-Backbone interact. energy: 1.097 local terms energy: -137.412317 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -1.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -223.723395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.723395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.723395 (E_RNA) where: Base-Base interactions energy: -90.609 where: short stacking energy: -67.883 Base-Backbone interact. energy: -1.642 local terms energy: -131.471701 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -2.852 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: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -760.342575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.342575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.342575 (E_RNA) where: Base-Base interactions energy: -514.577 where: short stacking energy: -226.627 Base-Backbone interact. energy: -1.164 local terms energy: -244.601687 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -57.592 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -63.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -709.319449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.319449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.319449 (E_RNA) where: Base-Base interactions energy: -479.701 where: short stacking energy: -228.624 Base-Backbone interact. energy: -0.156 local terms energy: -229.462778 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -65.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -686.018141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.018141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.018141 (E_RNA) where: Base-Base interactions energy: -444.983 where: short stacking energy: -204.709 Base-Backbone interact. energy: -2.421 local terms energy: -238.613907 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -53.124 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -58.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -640.986962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.986962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.986962 (E_RNA) where: Base-Base interactions energy: -423.137 where: short stacking energy: -191.423 Base-Backbone interact. energy: 0.010 local terms energy: -217.859529 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -54.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -537.853890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.853890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.853890 (E_RNA) where: Base-Base interactions energy: -359.001 where: short stacking energy: -172.592 Base-Backbone interact. energy: 0.323 local terms energy: -179.175069 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -587.704678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.704678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.704678 (E_RNA) where: Base-Base interactions energy: -385.445 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.889 local terms energy: -201.370247 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -45.717 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: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -510.978002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.978002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.978002 (E_RNA) where: Base-Base interactions energy: -329.852 where: short stacking energy: -141.977 Base-Backbone interact. energy: 0.770 local terms energy: -181.895539 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -30.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -313.261455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.261455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.261455 (E_RNA) where: Base-Base interactions energy: -182.524 where: short stacking energy: -95.032 Base-Backbone interact. energy: -1.089 local terms energy: -129.648511 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -5.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -207.419228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.419228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.419228 (E_RNA) where: Base-Base interactions energy: -88.071 where: short stacking energy: -63.789 Base-Backbone interact. energy: 0.140 local terms energy: -119.488525 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: 0.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -211.506839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.506839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.506839 (E_RNA) where: Base-Base interactions energy: -70.373 where: short stacking energy: -63.959 Base-Backbone interact. energy: -1.142 local terms energy: -139.991816 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -1.705 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: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -787.419736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.419736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.419736 (E_RNA) where: Base-Base interactions energy: -548.538 where: short stacking energy: -225.690 Base-Backbone interact. energy: -0.478 local terms energy: -238.404117 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -63.238 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: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -713.955181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.955181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.955181 (E_RNA) where: Base-Base interactions energy: -478.484 where: short stacking energy: -218.658 Base-Backbone interact. energy: -2.865 local terms energy: -232.605814 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -65.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -726.926945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.926945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.926945 (E_RNA) where: Base-Base interactions energy: -484.881 where: short stacking energy: -215.483 Base-Backbone interact. energy: -1.695 local terms energy: -240.351040 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -64.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -682.546356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.546356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.546356 (E_RNA) where: Base-Base interactions energy: -458.869 where: short stacking energy: -200.491 Base-Backbone interact. energy: -2.176 local terms energy: -221.501692 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -46.590 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -53.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -568.806240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.806240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.806240 (E_RNA) where: Base-Base interactions energy: -384.491 where: short stacking energy: -169.773 Base-Backbone interact. energy: -1.624 local terms energy: -182.691032 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -576.303863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.303863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.303863 (E_RNA) where: Base-Base interactions energy: -385.260 where: short stacking energy: -175.921 Base-Backbone interact. energy: 0.458 local terms energy: -191.501571 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -459.096835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.096835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.096835 (E_RNA) where: Base-Base interactions energy: -286.447 where: short stacking energy: -125.556 Base-Backbone interact. energy: -1.177 local terms energy: -171.472752 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -346.156905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.156905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.156905 (E_RNA) where: Base-Base interactions energy: -206.547 where: short stacking energy: -94.497 Base-Backbone interact. energy: -0.300 local terms energy: -139.309586 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -26.934 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: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -222.953829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.953829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.953829 (E_RNA) where: Base-Base interactions energy: -78.938 where: short stacking energy: -79.689 Base-Backbone interact. energy: -0.480 local terms energy: -143.535499 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -4.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -205.057459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.057459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.057459 (E_RNA) where: Base-Base interactions energy: -81.134 where: short stacking energy: -69.922 Base-Backbone interact. energy: -0.018 local terms energy: -123.905160 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: 3.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -765.241747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.241747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.241747 (E_RNA) where: Base-Base interactions energy: -522.424 where: short stacking energy: -215.468 Base-Backbone interact. energy: -1.451 local terms energy: -241.366961 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -38.975 tors. eta vs tors. theta energy: -61.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -738.484556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.484556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.484556 (E_RNA) where: Base-Base interactions energy: -506.070 where: short stacking energy: -218.304 Base-Backbone interact. energy: -2.639 local terms energy: -229.775614 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -49.409 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -63.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -690.884185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.884185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.884185 (E_RNA) where: Base-Base interactions energy: -457.665 where: short stacking energy: -213.846 Base-Backbone interact. energy: 0.180 local terms energy: -233.398835 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -64.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -652.753358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.753358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.753358 (E_RNA) where: Base-Base interactions energy: -449.836 where: short stacking energy: -188.430 Base-Backbone interact. energy: -0.620 local terms energy: -202.297595 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -554.872527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.872527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.872527 (E_RNA) where: Base-Base interactions energy: -352.249 where: short stacking energy: -160.335 Base-Backbone interact. energy: -1.361 local terms energy: -201.263023 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -33.686 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: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -533.123333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.123333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.123333 (E_RNA) where: Base-Base interactions energy: -362.946 where: short stacking energy: -154.426 Base-Backbone interact. energy: 2.242 local terms energy: -172.419420 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -39.530 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: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -483.962886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.962886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.962886 (E_RNA) where: Base-Base interactions energy: -296.033 where: short stacking energy: -135.319 Base-Backbone interact. energy: -1.267 local terms energy: -186.662951 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -26.107 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: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -368.330726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.330726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.330726 (E_RNA) where: Base-Base interactions energy: -207.438 where: short stacking energy: -95.454 Base-Backbone interact. energy: -0.808 local terms energy: -160.084533 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -13.187 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: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -208.575229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.575229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.575229 (E_RNA) where: Base-Base interactions energy: -67.855 where: short stacking energy: -59.135 Base-Backbone interact. energy: -1.155 local terms energy: -139.565553 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: 5.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -201.075931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.075931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.075931 (E_RNA) where: Base-Base interactions energy: -75.389 where: short stacking energy: -60.584 Base-Backbone interact. energy: 0.535 local terms energy: -126.221791 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -9.888 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: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -736.900438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.900438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.900438 (E_RNA) where: Base-Base interactions energy: -508.712 where: short stacking energy: -228.668 Base-Backbone interact. energy: -0.513 local terms energy: -227.674723 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -58.702 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: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -763.817287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.817287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.817287 (E_RNA) where: Base-Base interactions energy: -529.394 where: short stacking energy: -228.322 Base-Backbone interact. energy: -4.144 local terms energy: -230.278815 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -39.762 tors. eta vs tors. theta energy: -60.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -703.753784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.753784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.753784 (E_RNA) where: Base-Base interactions energy: -473.731 where: short stacking energy: -227.923 Base-Backbone interact. energy: 0.436 local terms energy: -230.459495 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -48.440 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -63.768 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: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -638.529907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.529907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.529907 (E_RNA) where: Base-Base interactions energy: -424.024 where: short stacking energy: -189.295 Base-Backbone interact. energy: -1.126 local terms energy: -213.379965 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -589.705726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.705726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.705726 (E_RNA) where: Base-Base interactions energy: -377.709 where: short stacking energy: -181.265 Base-Backbone interact. energy: -1.174 local terms energy: -210.822109 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -48.434 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: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -531.141201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.141201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.141201 (E_RNA) where: Base-Base interactions energy: -339.517 where: short stacking energy: -138.562 Base-Backbone interact. energy: -2.032 local terms energy: -189.591929 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -50.861 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -473.108331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.108331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.108331 (E_RNA) where: Base-Base interactions energy: -295.596 where: short stacking energy: -131.331 Base-Backbone interact. energy: 0.756 local terms energy: -178.268837 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -333.324680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.324680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.324680 (E_RNA) where: Base-Base interactions energy: -187.521 where: short stacking energy: -92.561 Base-Backbone interact. energy: -1.382 local terms energy: -144.421153 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -5.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -216.216454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.216454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.216454 (E_RNA) where: Base-Base interactions energy: -79.322 where: short stacking energy: -57.787 Base-Backbone interact. energy: -0.682 local terms energy: -136.212406 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -0.622 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: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -197.860526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.860526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.860526 (E_RNA) where: Base-Base interactions energy: -69.204 where: short stacking energy: -58.920 Base-Backbone interact. energy: 3.229 local terms energy: -131.885839 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -7.395 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: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -749.551556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.551556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.551556 (E_RNA) where: Base-Base interactions energy: -517.649 where: short stacking energy: -212.750 Base-Backbone interact. energy: -0.418 local terms energy: -231.484536 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -57.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -742.792655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.792655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.792655 (E_RNA) where: Base-Base interactions energy: -517.506 where: short stacking energy: -226.755 Base-Backbone interact. energy: -1.034 local terms energy: -224.252326 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -58.400 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: 99 Temperature: 1.000000 Total energy: -692.152269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.152269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.152269 (E_RNA) where: Base-Base interactions energy: -454.830 where: short stacking energy: -205.468 Base-Backbone interact. energy: 2.562 local terms energy: -239.883955 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -53.985 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -59.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -661.902296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.902296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.902296 (E_RNA) where: Base-Base interactions energy: -432.297 where: short stacking energy: -191.553 Base-Backbone interact. energy: -3.845 local terms energy: -225.760204 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -58.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -581.593961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.593961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.593961 (E_RNA) where: Base-Base interactions energy: -384.150 where: short stacking energy: -170.698 Base-Backbone interact. energy: -1.354 local terms energy: -196.089515 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -43.915 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: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -525.108509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.108509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.108509 (E_RNA) where: Base-Base interactions energy: -348.262 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.594 local terms energy: -176.252072 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -32.827 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: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -434.258919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.258919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.258919 (E_RNA) where: Base-Base interactions energy: -267.567 where: short stacking energy: -124.939 Base-Backbone interact. energy: -1.216 local terms energy: -165.476769 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -30.258 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: 99 Temperature: 1.250000 Total energy: -321.145400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.145400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.145400 (E_RNA) where: Base-Base interactions energy: -182.103 where: short stacking energy: -75.032 Base-Backbone interact. energy: -1.988 local terms energy: -137.053504 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -2.764 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: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -220.390764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.390764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.390764 (E_RNA) where: Base-Base interactions energy: -84.448 where: short stacking energy: -62.839 Base-Backbone interact. energy: -1.404 local terms energy: -134.539327 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -2.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -251.354237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.354237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.354237 (E_RNA) where: Base-Base interactions energy: -121.423 where: short stacking energy: -81.689 Base-Backbone interact. energy: 0.106 local terms energy: -130.037642 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -23.746 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: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -763.375822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.375822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.375822 (E_RNA) where: Base-Base interactions energy: -524.689 where: short stacking energy: -219.096 Base-Backbone interact. energy: -2.270 local terms energy: -236.417148 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -38.045 tors. eta vs tors. theta energy: -57.361 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: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -754.586138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.586138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.586138 (E_RNA) where: Base-Base interactions energy: -522.052 where: short stacking energy: -216.761 Base-Backbone interact. energy: -1.399 local terms energy: -231.134947 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -59.314 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: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -682.003252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.003252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.003252 (E_RNA) where: Base-Base interactions energy: -437.997 where: short stacking energy: -211.355 Base-Backbone interact. energy: -0.781 local terms energy: -243.225336 where: bonds (distance) C4'-P energy: -50.498 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -65.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -626.746214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.746214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.746214 (E_RNA) where: Base-Base interactions energy: -411.878 where: short stacking energy: -188.998 Base-Backbone interact. energy: -0.664 local terms energy: -214.204282 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -594.458396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.458396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.458396 (E_RNA) where: Base-Base interactions energy: -396.973 where: short stacking energy: -181.561 Base-Backbone interact. energy: -0.576 local terms energy: -196.908872 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -55.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -490.154428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.154428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.154428 (E_RNA) where: Base-Base interactions energy: -318.799 where: short stacking energy: -151.682 Base-Backbone interact. energy: -0.023 local terms energy: -171.332244 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -25.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -454.895192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.895192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.895192 (E_RNA) where: Base-Base interactions energy: -276.843 where: short stacking energy: -124.107 Base-Backbone interact. energy: -0.153 local terms energy: -177.898897 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -361.546374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.546374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.546374 (E_RNA) where: Base-Base interactions energy: -202.587 where: short stacking energy: -124.316 Base-Backbone interact. energy: -1.248 local terms energy: -157.711084 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -16.423 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: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -227.887754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.887754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.887754 (E_RNA) where: Base-Base interactions energy: -92.839 where: short stacking energy: -75.530 Base-Backbone interact. energy: 1.498 local terms energy: -136.546562 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -38.311 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -8.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -201.209989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.209989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.209989 (E_RNA) where: Base-Base interactions energy: -76.852 where: short stacking energy: -59.828 Base-Backbone interact. energy: 0.032 local terms energy: -124.390404 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: 5.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -764.619134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.619134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.619134 (E_RNA) where: Base-Base interactions energy: -520.432 where: short stacking energy: -210.384 Base-Backbone interact. energy: -0.180 local terms energy: -244.007479 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -63.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -735.915160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.915160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.915160 (E_RNA) where: Base-Base interactions energy: -508.850 where: short stacking energy: -209.715 Base-Backbone interact. energy: 2.174 local terms energy: -229.238494 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -30.131 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: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -681.219129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.219129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.219129 (E_RNA) where: Base-Base interactions energy: -459.999 where: short stacking energy: -199.678 Base-Backbone interact. energy: 0.034 local terms energy: -221.254330 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -54.494 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: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -644.202270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.202270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.202270 (E_RNA) where: Base-Base interactions energy: -439.921 where: short stacking energy: -191.301 Base-Backbone interact. energy: -2.123 local terms energy: -202.158745 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -611.070428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.070428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.070428 (E_RNA) where: Base-Base interactions energy: -411.307 where: short stacking energy: -184.705 Base-Backbone interact. energy: 1.255 local terms energy: -201.018125 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -46.432 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -47.399 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: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -481.604755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.604755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.604755 (E_RNA) where: Base-Base interactions energy: -306.081 where: short stacking energy: -136.583 Base-Backbone interact. energy: -1.161 local terms energy: -174.362504 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -27.311 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: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -461.498770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.498770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.498770 (E_RNA) where: Base-Base interactions energy: -298.400 where: short stacking energy: -143.630 Base-Backbone interact. energy: 0.566 local terms energy: -163.665252 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -25.384 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: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -368.539850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.539850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.539850 (E_RNA) where: Base-Base interactions energy: -222.903 where: short stacking energy: -91.841 Base-Backbone interact. energy: 0.453 local terms energy: -146.089451 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -10.880 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: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -215.100764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.100764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.100764 (E_RNA) where: Base-Base interactions energy: -91.426 where: short stacking energy: -86.988 Base-Backbone interact. energy: -0.808 local terms energy: -122.866683 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -13.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -201.062026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.062026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.062026 (E_RNA) where: Base-Base interactions energy: -60.894 where: short stacking energy: -48.764 Base-Backbone interact. energy: 0.456 local terms energy: -140.623867 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: 0.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -766.834861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.834861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.834861 (E_RNA) where: Base-Base interactions energy: -520.551 where: short stacking energy: -220.817 Base-Backbone interact. energy: -1.303 local terms energy: -244.980762 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -53.106 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -61.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -728.712474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.712474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.712474 (E_RNA) where: Base-Base interactions energy: -507.746 where: short stacking energy: -205.456 Base-Backbone interact. energy: 1.942 local terms energy: -222.908857 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -59.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -655.435013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.435013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.435013 (E_RNA) where: Base-Base interactions energy: -444.299 where: short stacking energy: -192.906 Base-Backbone interact. energy: 1.692 local terms energy: -212.828153 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -51.459 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: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -662.576866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.576866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.576866 (E_RNA) where: Base-Base interactions energy: -443.461 where: short stacking energy: -204.434 Base-Backbone interact. energy: -0.640 local terms energy: -218.475169 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -56.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -597.217596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.217596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.217596 (E_RNA) where: Base-Base interactions energy: -399.076 where: short stacking energy: -197.489 Base-Backbone interact. energy: -0.557 local terms energy: -197.585098 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -52.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -483.947614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.947614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.947614 (E_RNA) where: Base-Base interactions energy: -305.197 where: short stacking energy: -130.671 Base-Backbone interact. energy: -0.564 local terms energy: -178.186633 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -30.922 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: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -399.338916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.338916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.338916 (E_RNA) where: Base-Base interactions energy: -228.158 where: short stacking energy: -119.350 Base-Backbone interact. energy: -0.899 local terms energy: -170.281960 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -17.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -447.186890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.186890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.186890 (E_RNA) where: Base-Base interactions energy: -276.002 where: short stacking energy: -121.579 Base-Backbone interact. energy: -1.306 local terms energy: -169.878762 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -29.952 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: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -215.056119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.056119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.056119 (E_RNA) where: Base-Base interactions energy: -83.840 where: short stacking energy: -63.804 Base-Backbone interact. energy: 0.803 local terms energy: -132.018684 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -1.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -213.277410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.277410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.277410 (E_RNA) where: Base-Base interactions energy: -105.576 where: short stacking energy: -74.294 Base-Backbone interact. energy: -1.284 local terms energy: -106.417025 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -3.321 tors. eta vs tors. theta energy: 11.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -766.850828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.850828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.850828 (E_RNA) where: Base-Base interactions energy: -530.858 where: short stacking energy: -243.302 Base-Backbone interact. energy: -0.360 local terms energy: -235.632841 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -53.036 flat angles P-C4'-P energy: -32.844 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: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -750.600454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.600454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.600454 (E_RNA) where: Base-Base interactions energy: -503.348 where: short stacking energy: -228.457 Base-Backbone interact. energy: -0.299 local terms energy: -246.953242 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -66.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -674.904073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.904073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.904073 (E_RNA) where: Base-Base interactions energy: -456.890 where: short stacking energy: -214.168 Base-Backbone interact. energy: -0.348 local terms energy: -217.666007 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -56.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -641.913673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.913673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.913673 (E_RNA) where: Base-Base interactions energy: -423.464 where: short stacking energy: -180.869 Base-Backbone interact. energy: -0.161 local terms energy: -218.288791 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -59.138 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: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -575.453663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.453663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.453663 (E_RNA) where: Base-Base interactions energy: -375.488 where: short stacking energy: -172.036 Base-Backbone interact. energy: -0.771 local terms energy: -199.194617 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -487.694695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.694695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.694695 (E_RNA) where: Base-Base interactions energy: -316.765 where: short stacking energy: -150.319 Base-Backbone interact. energy: -1.394 local terms energy: -169.535568 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -32.754 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: 103 Temperature: 1.200000 Total energy: -366.961125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.961125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.961125 (E_RNA) where: Base-Base interactions energy: -204.805 where: short stacking energy: -105.444 Base-Backbone interact. energy: -1.317 local terms energy: -160.839764 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -18.943 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: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -442.672508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.672508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.672508 (E_RNA) where: Base-Base interactions energy: -273.256 where: short stacking energy: -112.386 Base-Backbone interact. energy: 1.392 local terms energy: -170.808766 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -20.347 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: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -231.229828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.229828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.229828 (E_RNA) where: Base-Base interactions energy: -103.014 where: short stacking energy: -81.952 Base-Backbone interact. energy: -0.253 local terms energy: -127.962624 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -0.822 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: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -197.662165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.662165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.662165 (E_RNA) where: Base-Base interactions energy: -72.179 where: short stacking energy: -58.467 Base-Backbone interact. energy: -0.384 local terms energy: -125.099257 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -13.294 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: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -757.901736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.901736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.901736 (E_RNA) where: Base-Base interactions energy: -507.444 where: short stacking energy: -222.289 Base-Backbone interact. energy: 0.164 local terms energy: -250.622208 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -40.074 tors. eta vs tors. theta energy: -67.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -735.332703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.332703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.332703 (E_RNA) where: Base-Base interactions energy: -513.197 where: short stacking energy: -228.527 Base-Backbone interact. energy: -0.842 local terms energy: -221.294141 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -64.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -683.391416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.391416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.391416 (E_RNA) where: Base-Base interactions energy: -464.387 where: short stacking energy: -194.534 Base-Backbone interact. energy: -0.585 local terms energy: -218.419091 where: bonds (distance) C4'-P energy: -46.783 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -642.349542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.349542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.349542 (E_RNA) where: Base-Base interactions energy: -439.167 where: short stacking energy: -191.635 Base-Backbone interact. energy: -0.356 local terms energy: -202.826695 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -48.308 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: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -585.103641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.103641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.103641 (E_RNA) where: Base-Base interactions energy: -378.529 where: short stacking energy: -188.897 Base-Backbone interact. energy: -0.825 local terms energy: -205.750136 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -57.203 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: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -515.327955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.327955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.327955 (E_RNA) where: Base-Base interactions energy: -332.772 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.551 local terms energy: -182.005014 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -39.687 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: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -477.716055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.716055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.716055 (E_RNA) where: Base-Base interactions energy: -297.388 where: short stacking energy: -154.189 Base-Backbone interact. energy: 4.070 local terms energy: -184.397952 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -355.878236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.878236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.878236 (E_RNA) where: Base-Base interactions energy: -220.619 where: short stacking energy: -89.644 Base-Backbone interact. energy: 0.678 local terms energy: -135.937231 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -6.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -233.569689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.569689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.569689 (E_RNA) where: Base-Base interactions energy: -97.083 where: short stacking energy: -74.204 Base-Backbone interact. energy: -0.714 local terms energy: -135.772719 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -2.238 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: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -196.499451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.499451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.499451 (E_RNA) where: Base-Base interactions energy: -73.550 where: short stacking energy: -64.354 Base-Backbone interact. energy: 1.181 local terms energy: -124.130784 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: 7.735 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: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -773.496392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.496392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.496392 (E_RNA) where: Base-Base interactions energy: -520.335 where: short stacking energy: -235.529 Base-Backbone interact. energy: -1.902 local terms energy: -251.259146 where: bonds (distance) C4'-P energy: -49.929 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -55.775 flat angles P-C4'-P energy: -35.302 tors. eta vs tors. theta energy: -64.531 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: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -723.168876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.168876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.168876 (E_RNA) where: Base-Base interactions energy: -514.650 where: short stacking energy: -223.141 Base-Backbone interact. energy: 0.943 local terms energy: -209.461230 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -60.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -667.487580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.487580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.487580 (E_RNA) where: Base-Base interactions energy: -450.926 where: short stacking energy: -199.687 Base-Backbone interact. energy: 0.778 local terms energy: -217.339791 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -50.789 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: 105 Temperature: 1.050000 Total energy: -641.606974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.606974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.606974 (E_RNA) where: Base-Base interactions energy: -417.374 where: short stacking energy: -204.659 Base-Backbone interact. energy: -0.292 local terms energy: -223.940460 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -61.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -575.311204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.311204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.311204 (E_RNA) where: Base-Base interactions energy: -370.622 where: short stacking energy: -184.289 Base-Backbone interact. energy: -1.545 local terms energy: -203.143913 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -30.016 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: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -484.399418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.399418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.399418 (E_RNA) where: Base-Base interactions energy: -290.367 where: short stacking energy: -140.244 Base-Backbone interact. energy: 0.947 local terms energy: -194.979476 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -30.295 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: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -474.016308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.016308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.016308 (E_RNA) where: Base-Base interactions energy: -297.409 where: short stacking energy: -153.508 Base-Backbone interact. energy: 3.848 local terms energy: -180.456023 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -37.012 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: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -225.032553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.032553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.032553 (E_RNA) where: Base-Base interactions energy: -72.568 where: short stacking energy: -59.345 Base-Backbone interact. energy: -0.407 local terms energy: -152.057854 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -2.304 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: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -340.564100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.564100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.564100 (E_RNA) where: Base-Base interactions energy: -180.947 where: short stacking energy: -100.017 Base-Backbone interact. energy: -0.299 local terms energy: -159.317735 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -19.173 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: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -205.734731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.734731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.734731 (E_RNA) where: Base-Base interactions energy: -82.486 where: short stacking energy: -59.104 Base-Backbone interact. energy: -2.655 local terms energy: -120.593220 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: 0.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -782.167854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.167854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.167854 (E_RNA) where: Base-Base interactions energy: -537.840 where: short stacking energy: -233.870 Base-Backbone interact. energy: -0.149 local terms energy: -244.178812 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -67.857 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: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -758.080694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.080694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.080694 (E_RNA) where: Base-Base interactions energy: -525.639 where: short stacking energy: -222.898 Base-Backbone interact. energy: 0.114 local terms energy: -232.556090 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -34.070 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: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -671.532065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.532065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.532065 (E_RNA) where: Base-Base interactions energy: -446.948 where: short stacking energy: -206.994 Base-Backbone interact. energy: -0.686 local terms energy: -223.898122 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -63.672 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: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -663.944457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.944457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.944457 (E_RNA) where: Base-Base interactions energy: -438.216 where: short stacking energy: -206.051 Base-Backbone interact. energy: -1.521 local terms energy: -224.207420 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -57.640 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: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -491.354126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.354126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.354126 (E_RNA) where: Base-Base interactions energy: -298.403 where: short stacking energy: -177.872 Base-Backbone interact. energy: 0.883 local terms energy: -193.834451 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -33.032 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: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -524.621849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.621849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.621849 (E_RNA) where: Base-Base interactions energy: -342.943 where: short stacking energy: -126.853 Base-Backbone interact. energy: -1.745 local terms energy: -179.934089 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -34.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -414.316754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.316754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.316754 (E_RNA) where: Base-Base interactions energy: -241.838 where: short stacking energy: -117.989 Base-Backbone interact. energy: 0.832 local terms energy: -173.311044 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -242.451024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.451024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.451024 (E_RNA) where: Base-Base interactions energy: -106.056 where: short stacking energy: -71.501 Base-Backbone interact. energy: -0.768 local terms energy: -135.627477 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -9.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -326.546168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.546168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.546168 (E_RNA) where: Base-Base interactions energy: -176.942 where: short stacking energy: -94.424 Base-Backbone interact. energy: -1.585 local terms energy: -148.019253 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -216.961706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.961706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.961706 (E_RNA) where: Base-Base interactions energy: -91.997 where: short stacking energy: -58.709 Base-Backbone interact. energy: -0.389 local terms energy: -124.576396 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: 8.316 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: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -767.342382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.342382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.342382 (E_RNA) where: Base-Base interactions energy: -526.863 where: short stacking energy: -225.868 Base-Backbone interact. energy: -0.393 local terms energy: -240.085736 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -64.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -764.927807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.927807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.927807 (E_RNA) where: Base-Base interactions energy: -533.224 where: short stacking energy: -233.478 Base-Backbone interact. energy: -0.144 local terms energy: -231.559442 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -64.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -673.721480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.721480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.721480 (E_RNA) where: Base-Base interactions energy: -437.049 where: short stacking energy: -204.066 Base-Backbone interact. energy: -0.434 local terms energy: -236.238097 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -59.458 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: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -663.547950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.547950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.547950 (E_RNA) where: Base-Base interactions energy: -447.311 where: short stacking energy: -194.339 Base-Backbone interact. energy: -1.774 local terms energy: -214.462294 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -43.069 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: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -487.286799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.286799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.286799 (E_RNA) where: Base-Base interactions energy: -306.380 where: short stacking energy: -145.769 Base-Backbone interact. energy: 0.872 local terms energy: -181.778832 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -27.400 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: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -484.748593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.748593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.748593 (E_RNA) where: Base-Base interactions energy: -321.867 where: short stacking energy: -142.976 Base-Backbone interact. energy: 0.356 local terms energy: -163.237784 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -28.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -419.690947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.690947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.690947 (E_RNA) where: Base-Base interactions energy: -256.466 where: short stacking energy: -116.641 Base-Backbone interact. energy: -1.912 local terms energy: -161.312701 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -16.206 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: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -342.951816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.951816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.951816 (E_RNA) where: Base-Base interactions energy: -185.890 where: short stacking energy: -102.708 Base-Backbone interact. energy: 0.735 local terms energy: -157.796311 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -15.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -240.363411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.363411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.363411 (E_RNA) where: Base-Base interactions energy: -112.513 where: short stacking energy: -78.551 Base-Backbone interact. energy: 2.212 local terms energy: -130.062358 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: 1.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -223.648707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.648707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.648707 (E_RNA) where: Base-Base interactions energy: -88.779 where: short stacking energy: -77.816 Base-Backbone interact. energy: -0.187 local terms energy: -134.682716 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -4.978 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: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -766.334243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.334243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.334243 (E_RNA) where: Base-Base interactions energy: -530.300 where: short stacking energy: -221.753 Base-Backbone interact. energy: 1.008 local terms energy: -237.042375 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -48.392 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -59.800 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: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -755.034348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.034348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.034348 (E_RNA) where: Base-Base interactions energy: -518.314 where: short stacking energy: -222.649 Base-Backbone interact. energy: -1.043 local terms energy: -235.677593 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -63.919 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: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -684.409355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.409355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.409355 (E_RNA) where: Base-Base interactions energy: -458.423 where: short stacking energy: -196.495 Base-Backbone interact. energy: -1.131 local terms energy: -224.855381 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -648.629837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.629837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.629837 (E_RNA) where: Base-Base interactions energy: -438.130 where: short stacking energy: -199.253 Base-Backbone interact. energy: 0.766 local terms energy: -211.266140 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -64.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -539.608310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.608310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.608310 (E_RNA) where: Base-Base interactions energy: -347.135 where: short stacking energy: -158.796 Base-Backbone interact. energy: 0.813 local terms energy: -193.285564 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -474.953518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.953518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.953518 (E_RNA) where: Base-Base interactions energy: -294.042 where: short stacking energy: -133.614 Base-Backbone interact. energy: -1.275 local terms energy: -179.636202 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -27.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -460.213469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.213469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.213469 (E_RNA) where: Base-Base interactions energy: -289.580 where: short stacking energy: -127.451 Base-Backbone interact. energy: -1.875 local terms energy: -168.758103 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -28.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -300.974476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.974476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.974476 (E_RNA) where: Base-Base interactions energy: -160.424 where: short stacking energy: -78.163 Base-Backbone interact. energy: 0.022 local terms energy: -140.572559 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -5.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -216.838758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.838758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.838758 (E_RNA) where: Base-Base interactions energy: -84.692 where: short stacking energy: -80.157 Base-Backbone interact. energy: -0.635 local terms energy: -131.511136 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -11.536 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: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -188.326330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.326330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.326330 (E_RNA) where: Base-Base interactions energy: -72.039 where: short stacking energy: -59.792 Base-Backbone interact. energy: 1.424 local terms energy: -117.711196 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: 1.652 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: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -762.673982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.673982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.673982 (E_RNA) where: Base-Base interactions energy: -532.626 where: short stacking energy: -204.400 Base-Backbone interact. energy: -1.690 local terms energy: -228.358213 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -48.267 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -59.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -743.582253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.582253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.582253 (E_RNA) where: Base-Base interactions energy: -511.723 where: short stacking energy: -221.212 Base-Backbone interact. energy: -2.001 local terms energy: -229.858655 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -59.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -689.828892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.828892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.828892 (E_RNA) where: Base-Base interactions energy: -455.881 where: short stacking energy: -198.462 Base-Backbone interact. energy: -1.087 local terms energy: -232.861385 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -59.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -666.370484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.370484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.370484 (E_RNA) where: Base-Base interactions energy: -440.165 where: short stacking energy: -209.193 Base-Backbone interact. energy: 0.135 local terms energy: -226.340880 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -60.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -550.324151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.324151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.324151 (E_RNA) where: Base-Base interactions energy: -355.766 where: short stacking energy: -150.343 Base-Backbone interact. energy: -0.856 local terms energy: -193.701995 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -42.674 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: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -516.177198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.177198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.177198 (E_RNA) where: Base-Base interactions energy: -330.299 where: short stacking energy: -164.044 Base-Backbone interact. energy: -1.150 local terms energy: -184.727978 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -35.587 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: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -509.453197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.453197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.453197 (E_RNA) where: Base-Base interactions energy: -323.663 where: short stacking energy: -133.494 Base-Backbone interact. energy: -2.138 local terms energy: -183.652329 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -27.256 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: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -292.413187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.413187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.413187 (E_RNA) where: Base-Base interactions energy: -144.671 where: short stacking energy: -97.520 Base-Backbone interact. energy: 1.346 local terms energy: -149.088494 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -6.470 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: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -221.521685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.521685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.521685 (E_RNA) where: Base-Base interactions energy: -81.024 where: short stacking energy: -55.027 Base-Backbone interact. energy: -0.999 local terms energy: -139.498982 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: 9.163 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: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -194.996386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.996386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.996386 (E_RNA) where: Base-Base interactions energy: -71.510 where: short stacking energy: -56.760 Base-Backbone interact. energy: 3.829 local terms energy: -127.315064 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: 1.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -765.274611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.274611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.274611 (E_RNA) where: Base-Base interactions energy: -521.334 where: short stacking energy: -224.433 Base-Backbone interact. energy: -3.228 local terms energy: -240.712427 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -31.407 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: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -754.392222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.392222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.392222 (E_RNA) where: Base-Base interactions energy: -515.430 where: short stacking energy: -216.218 Base-Backbone interact. energy: -0.970 local terms energy: -237.992782 where: bonds (distance) C4'-P energy: -49.042 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -62.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -697.574943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.574943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.574943 (E_RNA) where: Base-Base interactions energy: -451.275 where: short stacking energy: -203.546 Base-Backbone interact. energy: 0.421 local terms energy: -246.720797 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -54.019 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -35.022 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: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -658.688701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.688701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.688701 (E_RNA) where: Base-Base interactions energy: -445.606 where: short stacking energy: -197.269 Base-Backbone interact. energy: -1.511 local terms energy: -211.571524 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -57.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -539.092960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.092960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.092960 (E_RNA) where: Base-Base interactions energy: -345.921 where: short stacking energy: -151.600 Base-Backbone interact. energy: 0.423 local terms energy: -193.595296 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -41.586 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: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -501.817033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.817033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.817033 (E_RNA) where: Base-Base interactions energy: -315.238 where: short stacking energy: -148.420 Base-Backbone interact. energy: 0.461 local terms energy: -187.040097 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -510.775881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.775881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.775881 (E_RNA) where: Base-Base interactions energy: -337.645 where: short stacking energy: -143.118 Base-Backbone interact. energy: -1.442 local terms energy: -171.689058 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -30.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -324.764142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.764142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.764142 (E_RNA) where: Base-Base interactions energy: -157.437 where: short stacking energy: -104.068 Base-Backbone interact. energy: 2.702 local terms energy: -170.029242 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -231.408511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.408511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.408511 (E_RNA) where: Base-Base interactions energy: -109.547 where: short stacking energy: -68.312 Base-Backbone interact. energy: -0.936 local terms energy: -120.925458 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -12.917 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: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -200.415008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.415008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.415008 (E_RNA) where: Base-Base interactions energy: -75.284 where: short stacking energy: -52.430 Base-Backbone interact. energy: -0.529 local terms energy: -124.602374 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: 2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -758.749213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.749213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.749213 (E_RNA) where: Base-Base interactions energy: -519.097 where: short stacking energy: -220.878 Base-Backbone interact. energy: -2.543 local terms energy: -237.108904 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -50.240 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -58.152 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: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -751.232785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.232785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.232785 (E_RNA) where: Base-Base interactions energy: -508.922 where: short stacking energy: -193.863 Base-Backbone interact. energy: -1.340 local terms energy: -240.971040 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -53.525 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -57.633 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: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -675.259941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.259941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.259941 (E_RNA) where: Base-Base interactions energy: -457.145 where: short stacking energy: -209.396 Base-Backbone interact. energy: -1.357 local terms energy: -216.758242 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -57.114 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: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -670.332571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.332571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.332571 (E_RNA) where: Base-Base interactions energy: -456.046 where: short stacking energy: -204.535 Base-Backbone interact. energy: -2.622 local terms energy: -211.664686 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -58.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -548.915091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.915091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.915091 (E_RNA) where: Base-Base interactions energy: -355.449 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.491 local terms energy: -192.975845 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -44.510 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: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -517.448332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.448332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.448332 (E_RNA) where: Base-Base interactions energy: -338.458 where: short stacking energy: -156.929 Base-Backbone interact. energy: -1.932 local terms energy: -177.058442 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -28.602 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: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -501.975459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.975459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.975459 (E_RNA) where: Base-Base interactions energy: -317.257 where: short stacking energy: -153.857 Base-Backbone interact. energy: 0.803 local terms energy: -185.522006 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -314.300274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.300274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.300274 (E_RNA) where: Base-Base interactions energy: -137.439 where: short stacking energy: -92.178 Base-Backbone interact. energy: -1.404 local terms energy: -175.456473 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -17.667 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: 111 Temperature: 1.300000 Total energy: -251.475976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.475976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.475976 (E_RNA) where: Base-Base interactions energy: -115.596 where: short stacking energy: -78.839 Base-Backbone interact. energy: -0.879 local terms energy: -135.001697 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: 4.176 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: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -210.104545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.104545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.104545 (E_RNA) where: Base-Base interactions energy: -72.196 where: short stacking energy: -67.130 Base-Backbone interact. energy: 0.059 local terms energy: -137.967944 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -10.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -775.383205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.383205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.383205 (E_RNA) where: Base-Base interactions energy: -527.275 where: short stacking energy: -219.087 Base-Backbone interact. energy: -1.912 local terms energy: -246.195487 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -52.056 flat angles P-C4'-P energy: -38.882 tors. eta vs tors. theta energy: -63.179 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: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -746.932646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.932646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.932646 (E_RNA) where: Base-Base interactions energy: -506.616 where: short stacking energy: -209.341 Base-Backbone interact. energy: -0.638 local terms energy: -239.678528 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -63.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -682.129106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.129106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.129106 (E_RNA) where: Base-Base interactions energy: -450.725 where: short stacking energy: -201.862 Base-Backbone interact. energy: -0.683 local terms energy: -230.720821 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -57.820 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: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -646.369765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.369765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.369765 (E_RNA) where: Base-Base interactions energy: -416.589 where: short stacking energy: -192.287 Base-Backbone interact. energy: 0.964 local terms energy: -230.745510 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -55.848 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: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -572.895648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.895648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.895648 (E_RNA) where: Base-Base interactions energy: -385.453 where: short stacking energy: -179.316 Base-Backbone interact. energy: -0.626 local terms energy: -186.816951 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -483.689664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.689664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.689664 (E_RNA) where: Base-Base interactions energy: -313.854 where: short stacking energy: -139.271 Base-Backbone interact. energy: 0.212 local terms energy: -170.047488 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -21.765 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: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -511.524039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.524039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.524039 (E_RNA) where: Base-Base interactions energy: -323.843 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.846 local terms energy: -186.834669 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -37.858 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: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -279.065458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.065458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.065458 (E_RNA) where: Base-Base interactions energy: -141.795 where: short stacking energy: -94.944 Base-Backbone interact. energy: -2.273 local terms energy: -134.997945 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -15.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -212.216587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.216587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.216587 (E_RNA) where: Base-Base interactions energy: -93.147 where: short stacking energy: -86.068 Base-Backbone interact. energy: 3.732 local terms energy: -122.801679 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -16.554 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: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -199.278609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.278609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.278609 (E_RNA) where: Base-Base interactions energy: -62.725 where: short stacking energy: -51.455 Base-Backbone interact. energy: 0.981 local terms energy: -137.534452 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -5.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -777.963517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.963517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.963517 (E_RNA) where: Base-Base interactions energy: -536.159 where: short stacking energy: -236.081 Base-Backbone interact. energy: -0.598 local terms energy: -241.206538 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -66.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -757.627753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.627753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.627753 (E_RNA) where: Base-Base interactions energy: -521.707 where: short stacking energy: -208.041 Base-Backbone interact. energy: -2.029 local terms energy: -233.892266 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -36.880 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: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -668.213558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.213558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.213558 (E_RNA) where: Base-Base interactions energy: -454.724 where: short stacking energy: -201.381 Base-Backbone interact. energy: -1.693 local terms energy: -211.796736 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -54.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -655.615690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.615690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.615690 (E_RNA) where: Base-Base interactions energy: -442.287 where: short stacking energy: -181.039 Base-Backbone interact. energy: 0.555 local terms energy: -213.883853 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -52.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -525.712523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.712523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.712523 (E_RNA) where: Base-Base interactions energy: -351.981 where: short stacking energy: -147.382 Base-Backbone interact. energy: -0.613 local terms energy: -173.117822 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -31.823 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: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -509.879844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.879844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.879844 (E_RNA) where: Base-Base interactions energy: -309.261 where: short stacking energy: -140.704 Base-Backbone interact. energy: -0.774 local terms energy: -199.845028 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -47.375 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: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -466.222243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.222243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.222243 (E_RNA) where: Base-Base interactions energy: -300.649 where: short stacking energy: -130.103 Base-Backbone interact. energy: 1.559 local terms energy: -167.131699 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -24.012 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: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -298.622877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.622877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.622877 (E_RNA) where: Base-Base interactions energy: -154.194 where: short stacking energy: -103.497 Base-Backbone interact. energy: 0.421 local terms energy: -144.849943 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -7.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -217.894622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.894622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.894622 (E_RNA) where: Base-Base interactions energy: -104.782 where: short stacking energy: -85.876 Base-Backbone interact. energy: -1.236 local terms energy: -111.876729 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: 1.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -222.231359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.231359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.231359 (E_RNA) where: Base-Base interactions energy: -76.085 where: short stacking energy: -61.183 Base-Backbone interact. energy: 0.849 local terms energy: -146.994746 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: 2.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -745.063950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.063950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.063950 (E_RNA) where: Base-Base interactions energy: -506.863 where: short stacking energy: -207.336 Base-Backbone interact. energy: -3.189 local terms energy: -235.011668 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -48.271 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: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -754.917703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.917703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.917703 (E_RNA) where: Base-Base interactions energy: -527.618 where: short stacking energy: -238.185 Base-Backbone interact. energy: -0.495 local terms energy: -226.804811 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -65.356 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: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -704.704149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.704149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.704149 (E_RNA) where: Base-Base interactions energy: -490.371 where: short stacking energy: -212.228 Base-Backbone interact. energy: -0.792 local terms energy: -213.540943 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -58.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -648.113119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.113119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.113119 (E_RNA) where: Base-Base interactions energy: -431.261 where: short stacking energy: -201.068 Base-Backbone interact. energy: -1.729 local terms energy: -215.122831 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -58.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -555.558259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.558259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.558259 (E_RNA) where: Base-Base interactions energy: -363.766 where: short stacking energy: -179.713 Base-Backbone interact. energy: 0.677 local terms energy: -192.470084 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -525.360375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.360375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.360375 (E_RNA) where: Base-Base interactions energy: -331.645 where: short stacking energy: -151.810 Base-Backbone interact. energy: 0.258 local terms energy: -193.972936 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -474.804648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.804648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.804648 (E_RNA) where: Base-Base interactions energy: -308.141 where: short stacking energy: -129.768 Base-Backbone interact. energy: -1.396 local terms energy: -165.267720 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -13.690 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: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -291.266421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.266421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.266421 (E_RNA) where: Base-Base interactions energy: -156.790 where: short stacking energy: -84.802 Base-Backbone interact. energy: -0.774 local terms energy: -133.702573 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: 1.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -250.655570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.655570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.655570 (E_RNA) where: Base-Base interactions energy: -135.316 where: short stacking energy: -78.236 Base-Backbone interact. energy: -3.134 local terms energy: -112.205793 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: 5.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -225.097065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.097065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.097065 (E_RNA) where: Base-Base interactions energy: -90.675 where: short stacking energy: -62.113 Base-Backbone interact. energy: 0.830 local terms energy: -135.252380 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: 2.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -743.923904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.923904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.923904 (E_RNA) where: Base-Base interactions energy: -502.177 where: short stacking energy: -204.008 Base-Backbone interact. energy: -0.847 local terms energy: -240.899261 where: bonds (distance) C4'-P energy: -52.005 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -55.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -752.298895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.298895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.298895 (E_RNA) where: Base-Base interactions energy: -516.773 where: short stacking energy: -225.162 Base-Backbone interact. energy: -1.092 local terms energy: -234.433657 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -72.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -673.036684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.036684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.036684 (E_RNA) where: Base-Base interactions energy: -446.075 where: short stacking energy: -203.135 Base-Backbone interact. energy: -0.028 local terms energy: -226.933880 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -54.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -632.238056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.238056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.238056 (E_RNA) where: Base-Base interactions energy: -423.121 where: short stacking energy: -181.148 Base-Backbone interact. energy: 0.084 local terms energy: -209.200914 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -48.851 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: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -598.563693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.563693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.563693 (E_RNA) where: Base-Base interactions energy: -396.224 where: short stacking energy: -171.999 Base-Backbone interact. energy: -0.771 local terms energy: -201.569070 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -51.385 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: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -520.262697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.262697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.262697 (E_RNA) where: Base-Base interactions energy: -330.779 where: short stacking energy: -155.836 Base-Backbone interact. energy: 0.682 local terms energy: -190.165117 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -476.591637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.591637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.591637 (E_RNA) where: Base-Base interactions energy: -314.185 where: short stacking energy: -125.921 Base-Backbone interact. energy: -3.178 local terms energy: -159.228397 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -22.413 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: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -275.397191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.397191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.397191 (E_RNA) where: Base-Base interactions energy: -126.327 where: short stacking energy: -79.897 Base-Backbone interact. energy: 0.452 local terms energy: -149.522113 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -12.795 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: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -299.185768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.185768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.185768 (E_RNA) where: Base-Base interactions energy: -153.576 where: short stacking energy: -77.073 Base-Backbone interact. energy: -1.948 local terms energy: -143.662252 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -7.389 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: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -215.405145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.405145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.405145 (E_RNA) where: Base-Base interactions energy: -92.955 where: short stacking energy: -57.931 Base-Backbone interact. energy: -2.288 local terms energy: -120.161917 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: 3.610 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: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -759.071043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.071043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.071043 (E_RNA) where: Base-Base interactions energy: -526.491 where: short stacking energy: -231.274 Base-Backbone interact. energy: -0.740 local terms energy: -231.839350 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -65.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -736.970905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.970905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.970905 (E_RNA) where: Base-Base interactions energy: -508.426 where: short stacking energy: -206.155 Base-Backbone interact. energy: -2.855 local terms energy: -225.690083 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -55.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -681.150918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.150918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.150918 (E_RNA) where: Base-Base interactions energy: -467.944 where: short stacking energy: -194.814 Base-Backbone interact. energy: -1.548 local terms energy: -211.659526 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -688.012506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.012506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.012506 (E_RNA) where: Base-Base interactions energy: -471.585 where: short stacking energy: -203.879 Base-Backbone interact. energy: -1.067 local terms energy: -215.360315 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -56.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -602.239246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.239246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.239246 (E_RNA) where: Base-Base interactions energy: -400.781 where: short stacking energy: -183.698 Base-Backbone interact. energy: -0.090 local terms energy: -201.369134 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -539.702903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.702903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.702903 (E_RNA) where: Base-Base interactions energy: -360.160 where: short stacking energy: -155.037 Base-Backbone interact. energy: -2.505 local terms energy: -177.037609 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -27.457 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: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -476.046161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.046161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.046161 (E_RNA) where: Base-Base interactions energy: -306.916 where: short stacking energy: -126.888 Base-Backbone interact. energy: -0.565 local terms energy: -168.565033 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -21.731 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: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -282.627211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.627211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.627211 (E_RNA) where: Base-Base interactions energy: -124.264 where: short stacking energy: -82.526 Base-Backbone interact. energy: 2.557 local terms energy: -160.920167 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -11.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -256.355257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.355257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.355257 (E_RNA) where: Base-Base interactions energy: -123.197 where: short stacking energy: -61.890 Base-Backbone interact. energy: -1.149 local terms energy: -132.009904 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: 8.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -317.819747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.819747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.819747 (E_RNA) where: Base-Base interactions energy: -184.020 where: short stacking energy: -96.989 Base-Backbone interact. energy: 6.682 local terms energy: -140.481306 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -13.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -765.824861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.824861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.824861 (E_RNA) where: Base-Base interactions energy: -532.832 where: short stacking energy: -214.716 Base-Backbone interact. energy: -1.225 local terms energy: -231.768215 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -64.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -740.037574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.037574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.037574 (E_RNA) where: Base-Base interactions energy: -518.801 where: short stacking energy: -221.578 Base-Backbone interact. energy: -0.711 local terms energy: -220.525298 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -51.890 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: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -698.997258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.997258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.997258 (E_RNA) where: Base-Base interactions energy: -476.026 where: short stacking energy: -206.403 Base-Backbone interact. energy: -0.095 local terms energy: -222.875580 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -31.922 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: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -692.690893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.690893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.690893 (E_RNA) where: Base-Base interactions energy: -461.971 where: short stacking energy: -206.323 Base-Backbone interact. energy: 0.177 local terms energy: -230.897098 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -49.770 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -57.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -590.548822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.548822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.548822 (E_RNA) where: Base-Base interactions energy: -397.302 where: short stacking energy: -179.310 Base-Backbone interact. energy: -0.190 local terms energy: -193.056908 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -31.670 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: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -546.656184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.656184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.656184 (E_RNA) where: Base-Base interactions energy: -356.355 where: short stacking energy: -140.786 Base-Backbone interact. energy: -0.555 local terms energy: -189.746666 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -501.837592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.837592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.837592 (E_RNA) where: Base-Base interactions energy: -321.708 where: short stacking energy: -147.271 Base-Backbone interact. energy: -0.707 local terms energy: -179.422400 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -30.561 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: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -308.472895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.472895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.472895 (E_RNA) where: Base-Base interactions energy: -149.380 where: short stacking energy: -88.962 Base-Backbone interact. energy: 1.025 local terms energy: -160.117704 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -4.374 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: 117 Temperature: 1.300000 Total energy: -261.762785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.762785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.762785 (E_RNA) where: Base-Base interactions energy: -122.274 where: short stacking energy: -82.361 Base-Backbone interact. energy: 1.650 local terms energy: -141.139019 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -5.574 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: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -242.811845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.811845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.811845 (E_RNA) where: Base-Base interactions energy: -110.629 where: short stacking energy: -65.792 Base-Backbone interact. energy: -2.668 local terms energy: -129.514649 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -18.687 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: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -776.412212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.412212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.412212 (E_RNA) where: Base-Base interactions energy: -543.934 where: short stacking energy: -233.408 Base-Backbone interact. energy: -0.951 local terms energy: -231.526645 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -58.028 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -59.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -764.490827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.490827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.490827 (E_RNA) where: Base-Base interactions energy: -534.902 where: short stacking energy: -214.857 Base-Backbone interact. energy: -4.103 local terms energy: -225.485969 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -58.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -695.397752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.397752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.397752 (E_RNA) where: Base-Base interactions energy: -466.894 where: short stacking energy: -199.628 Base-Backbone interact. energy: -1.085 local terms energy: -227.418178 where: bonds (distance) C4'-P energy: -48.093 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -53.537 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: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -653.064623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.064623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.064623 (E_RNA) where: Base-Base interactions energy: -435.215 where: short stacking energy: -198.944 Base-Backbone interact. energy: -2.704 local terms energy: -215.145594 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -32.233 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: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -590.983064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.983064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.983064 (E_RNA) where: Base-Base interactions energy: -384.279 where: short stacking energy: -169.092 Base-Backbone interact. energy: -0.715 local terms energy: -205.988958 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -543.336756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.336756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.336756 (E_RNA) where: Base-Base interactions energy: -349.984 where: short stacking energy: -168.153 Base-Backbone interact. energy: 1.487 local terms energy: -194.839436 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -33.726 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: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -495.436176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.436176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.436176 (E_RNA) where: Base-Base interactions energy: -306.124 where: short stacking energy: -144.005 Base-Backbone interact. energy: -2.244 local terms energy: -187.067718 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -37.865 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: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -311.878078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.878078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.878078 (E_RNA) where: Base-Base interactions energy: -166.452 where: short stacking energy: -79.656 Base-Backbone interact. energy: -1.022 local terms energy: -144.404255 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -3.502 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: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -299.689121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.689121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.689121 (E_RNA) where: Base-Base interactions energy: -143.682 where: short stacking energy: -82.487 Base-Backbone interact. energy: -1.119 local terms energy: -154.887425 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -11.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -211.091367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.091367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.091367 (E_RNA) where: Base-Base interactions energy: -90.807 where: short stacking energy: -87.694 Base-Backbone interact. energy: -0.404 local terms energy: -119.881065 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -9.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -774.480435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.480435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.480435 (E_RNA) where: Base-Base interactions energy: -552.516 where: short stacking energy: -232.417 Base-Backbone interact. energy: -1.610 local terms energy: -220.354411 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -60.933 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: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -742.394425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.394425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.394425 (E_RNA) where: Base-Base interactions energy: -520.244 where: short stacking energy: -228.507 Base-Backbone interact. energy: 0.324 local terms energy: -222.474454 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -36.884 tors. eta vs tors. theta energy: -61.956 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: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -677.627238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.627238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.627238 (E_RNA) where: Base-Base interactions energy: -447.536 where: short stacking energy: -201.016 Base-Backbone interact. energy: -2.566 local terms energy: -227.526178 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -51.701 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: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -648.103931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.103931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.103931 (E_RNA) where: Base-Base interactions energy: -419.027 where: short stacking energy: -178.640 Base-Backbone interact. energy: -0.629 local terms energy: -228.448358 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -50.273 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: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -572.791013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.791013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.791013 (E_RNA) where: Base-Base interactions energy: -366.965 where: short stacking energy: -174.250 Base-Backbone interact. energy: -1.001 local terms energy: -204.825697 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -51.805 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: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -527.236006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.236006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.236006 (E_RNA) where: Base-Base interactions energy: -355.506 where: short stacking energy: -150.091 Base-Backbone interact. energy: -1.650 local terms energy: -170.080456 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -35.618 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: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -477.646084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.646084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.646084 (E_RNA) where: Base-Base interactions energy: -292.195 where: short stacking energy: -135.736 Base-Backbone interact. energy: -0.125 local terms energy: -185.326434 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -300.015162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.015162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.015162 (E_RNA) where: Base-Base interactions energy: -148.742 where: short stacking energy: -82.077 Base-Backbone interact. energy: -0.782 local terms energy: -150.491241 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -3.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -217.954972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.954972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.954972 (E_RNA) where: Base-Base interactions energy: -84.885 where: short stacking energy: -55.156 Base-Backbone interact. energy: -1.781 local terms energy: -131.289251 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: 2.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -194.351327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.351327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.351327 (E_RNA) where: Base-Base interactions energy: -74.663 where: short stacking energy: -70.044 Base-Backbone interact. energy: -0.761 local terms energy: -118.927442 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: 6.917 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: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -776.031351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.031351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.031351 (E_RNA) where: Base-Base interactions energy: -548.447 where: short stacking energy: -222.934 Base-Backbone interact. energy: -1.066 local terms energy: -226.517982 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -51.031 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -52.459 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: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -744.057642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.057642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.057642 (E_RNA) where: Base-Base interactions energy: -511.345 where: short stacking energy: -221.250 Base-Backbone interact. energy: -0.945 local terms energy: -231.767241 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -39.583 tors. eta vs tors. theta energy: -62.912 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: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -658.622458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.622458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.622458 (E_RNA) where: Base-Base interactions energy: -435.659 where: short stacking energy: -187.244 Base-Backbone interact. energy: -0.187 local terms energy: -222.776557 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -53.451 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: 120 Temperature: 1.050000 Total energy: -636.737404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.737404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.737404 (E_RNA) where: Base-Base interactions energy: -426.534 where: short stacking energy: -189.339 Base-Backbone interact. energy: -2.580 local terms energy: -207.623782 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -624.127966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.127966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.127966 (E_RNA) where: Base-Base interactions energy: -419.679 where: short stacking energy: -179.112 Base-Backbone interact. energy: -1.005 local terms energy: -203.443908 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -49.006 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: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -562.405727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.405727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.405727 (E_RNA) where: Base-Base interactions energy: -378.700 where: short stacking energy: -174.135 Base-Backbone interact. energy: -0.381 local terms energy: -183.324965 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -44.388 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: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -406.363504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.363504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.363504 (E_RNA) where: Base-Base interactions energy: -244.732 where: short stacking energy: -114.274 Base-Backbone interact. energy: 0.067 local terms energy: -161.697797 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -20.237 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: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -293.206075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.206075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.206075 (E_RNA) where: Base-Base interactions energy: -140.965 where: short stacking energy: -94.285 Base-Backbone interact. energy: -0.137 local terms energy: -152.104811 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -52.972 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -2.266 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: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -221.341416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.341416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.341416 (E_RNA) where: Base-Base interactions energy: -84.039 where: short stacking energy: -75.846 Base-Backbone interact. energy: -1.216 local terms energy: -136.086170 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -7.295 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: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -209.201834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.201834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.201834 (E_RNA) where: Base-Base interactions energy: -77.244 where: short stacking energy: -70.006 Base-Backbone interact. energy: 2.275 local terms energy: -134.233227 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -3.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -764.885084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.885084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.885084 (E_RNA) where: Base-Base interactions energy: -521.311 where: short stacking energy: -227.190 Base-Backbone interact. energy: -1.163 local terms energy: -242.411546 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -53.129 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -61.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -732.773229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.773229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.773229 (E_RNA) where: Base-Base interactions energy: -493.485 where: short stacking energy: -223.110 Base-Backbone interact. energy: -2.504 local terms energy: -236.783687 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -35.788 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: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -667.646646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.646646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.646646 (E_RNA) where: Base-Base interactions energy: -460.811 where: short stacking energy: -216.729 Base-Backbone interact. energy: 1.155 local terms energy: -207.990588 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -634.106265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.106265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.106265 (E_RNA) where: Base-Base interactions energy: -436.388 where: short stacking energy: -175.744 Base-Backbone interact. energy: 0.177 local terms energy: -197.895900 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -45.336 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: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -579.534102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.534102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.534102 (E_RNA) where: Base-Base interactions energy: -388.525 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.374 local terms energy: -190.635083 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -36.143 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: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -546.616258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.616258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.616258 (E_RNA) where: Base-Base interactions energy: -364.726 where: short stacking energy: -154.023 Base-Backbone interact. energy: -0.664 local terms energy: -181.226280 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -423.155233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.155233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.155233 (E_RNA) where: Base-Base interactions energy: -236.746 where: short stacking energy: -101.871 Base-Backbone interact. energy: 0.796 local terms energy: -187.205758 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -285.215177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.215177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.215177 (E_RNA) where: Base-Base interactions energy: -140.307 where: short stacking energy: -71.166 Base-Backbone interact. energy: -2.004 local terms energy: -142.904152 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -7.382 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: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -221.225358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.225358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.225358 (E_RNA) where: Base-Base interactions energy: -77.440 where: short stacking energy: -67.205 Base-Backbone interact. energy: -0.365 local terms energy: -143.420834 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -0.730 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: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -215.907476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.907476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.907476 (E_RNA) where: Base-Base interactions energy: -100.259 where: short stacking energy: -76.907 Base-Backbone interact. energy: -1.698 local terms energy: -113.950297 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -16.178 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: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -771.896487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.896487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.896487 (E_RNA) where: Base-Base interactions energy: -541.291 where: short stacking energy: -232.927 Base-Backbone interact. energy: -1.473 local terms energy: -229.132898 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -60.195 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: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -743.576426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.576426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.576426 (E_RNA) where: Base-Base interactions energy: -513.182 where: short stacking energy: -223.405 Base-Backbone interact. energy: -1.135 local terms energy: -229.258650 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -64.077 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: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -657.977825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.977825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.977825 (E_RNA) where: Base-Base interactions energy: -438.444 where: short stacking energy: -188.991 Base-Backbone interact. energy: -0.708 local terms energy: -218.826158 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -44.925 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: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -632.167274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.167274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.167274 (E_RNA) where: Base-Base interactions energy: -413.606 where: short stacking energy: -173.083 Base-Backbone interact. energy: 0.054 local terms energy: -218.614604 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -47.178 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: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -607.328244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.328244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.328244 (E_RNA) where: Base-Base interactions energy: -411.367 where: short stacking energy: -167.869 Base-Backbone interact. energy: 0.304 local terms energy: -196.265426 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -42.675 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: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -538.311147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.311147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.311147 (E_RNA) where: Base-Base interactions energy: -366.151 where: short stacking energy: -154.443 Base-Backbone interact. energy: -0.719 local terms energy: -171.441278 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -33.943 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: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -399.695597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.695597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.695597 (E_RNA) where: Base-Base interactions energy: -224.565 where: short stacking energy: -118.995 Base-Backbone interact. energy: -0.384 local terms energy: -174.746961 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -29.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -297.504033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.504033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.504033 (E_RNA) where: Base-Base interactions energy: -141.526 where: short stacking energy: -94.816 Base-Backbone interact. energy: -1.555 local terms energy: -154.423779 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -15.645 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: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -214.475584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.475584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.475584 (E_RNA) where: Base-Base interactions energy: -86.173 where: short stacking energy: -71.612 Base-Backbone interact. energy: 2.585 local terms energy: -130.887195 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -0.749 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: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -219.375956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.375956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.375956 (E_RNA) where: Base-Base interactions energy: -87.887 where: short stacking energy: -85.916 Base-Backbone interact. energy: -0.056 local terms energy: -131.433074 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -18.224 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: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -767.384302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.384302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.384302 (E_RNA) where: Base-Base interactions energy: -537.714 where: short stacking energy: -219.332 Base-Backbone interact. energy: -3.385 local terms energy: -226.285062 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -59.334 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -57.195 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: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -761.524803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.524803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.524803 (E_RNA) where: Base-Base interactions energy: -523.074 where: short stacking energy: -235.632 Base-Backbone interact. energy: -1.163 local terms energy: -237.287725 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -65.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -671.535473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.535473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.535473 (E_RNA) where: Base-Base interactions energy: -465.076 where: short stacking energy: -191.460 Base-Backbone interact. energy: -0.825 local terms energy: -205.634493 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -38.395 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -664.481803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.481803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.481803 (E_RNA) where: Base-Base interactions energy: -443.206 where: short stacking energy: -198.695 Base-Backbone interact. energy: -0.970 local terms energy: -220.306364 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -60.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -569.935542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.935542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.935542 (E_RNA) where: Base-Base interactions energy: -372.217 where: short stacking energy: -166.269 Base-Backbone interact. energy: 0.746 local terms energy: -198.464167 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -561.570894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.570894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.570894 (E_RNA) where: Base-Base interactions energy: -364.847 where: short stacking energy: -161.516 Base-Backbone interact. energy: 3.262 local terms energy: -199.985310 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -398.985316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.985316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.985316 (E_RNA) where: Base-Base interactions energy: -241.256 where: short stacking energy: -121.225 Base-Backbone interact. energy: -0.987 local terms energy: -156.742851 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -18.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -245.320289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.320289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.320289 (E_RNA) where: Base-Base interactions energy: -97.666 where: short stacking energy: -66.079 Base-Backbone interact. energy: -1.789 local terms energy: -145.865052 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -7.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -220.950528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.950528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.950528 (E_RNA) where: Base-Base interactions energy: -95.907 where: short stacking energy: -45.514 Base-Backbone interact. energy: -0.549 local terms energy: -124.494576 where: bonds (distance) C4'-P energy: -49.358 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: 13.302 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: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -215.681171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.681171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.681171 (E_RNA) where: Base-Base interactions energy: -85.317 where: short stacking energy: -54.133 Base-Backbone interact. energy: -1.580 local terms energy: -128.784086 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -14.134 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: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -755.172118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.172118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.172118 (E_RNA) where: Base-Base interactions energy: -532.541 where: short stacking energy: -226.033 Base-Backbone interact. energy: 1.391 local terms energy: -224.021625 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -30.199 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: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -769.582791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.582791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.582791 (E_RNA) where: Base-Base interactions energy: -537.741 where: short stacking energy: -242.922 Base-Backbone interact. energy: -1.830 local terms energy: -230.012554 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -58.173 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: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -688.548833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.548833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.548833 (E_RNA) where: Base-Base interactions energy: -476.480 where: short stacking energy: -208.488 Base-Backbone interact. energy: 2.254 local terms energy: -214.322697 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -49.052 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: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -646.686825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.686825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.686825 (E_RNA) where: Base-Base interactions energy: -425.598 where: short stacking energy: -202.971 Base-Backbone interact. energy: 0.606 local terms energy: -221.694875 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -61.445 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: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -557.116367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.116367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.116367 (E_RNA) where: Base-Base interactions energy: -364.624 where: short stacking energy: -162.670 Base-Backbone interact. energy: -2.002 local terms energy: -190.490802 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -545.608604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.608604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.608604 (E_RNA) where: Base-Base interactions energy: -333.843 where: short stacking energy: -155.683 Base-Backbone interact. energy: 0.179 local terms energy: -211.944218 where: bonds (distance) C4'-P energy: -48.317 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -48.701 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: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -413.052899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.052899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.052899 (E_RNA) where: Base-Base interactions energy: -244.822 where: short stacking energy: -114.907 Base-Backbone interact. energy: 0.215 local terms energy: -168.446217 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -8.107 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: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -254.237643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.237643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.237643 (E_RNA) where: Base-Base interactions energy: -120.568 where: short stacking energy: -89.875 Base-Backbone interact. energy: -0.207 local terms energy: -133.462409 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -7.701 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: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -214.872338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.872338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.872338 (E_RNA) where: Base-Base interactions energy: -80.896 where: short stacking energy: -77.014 Base-Backbone interact. energy: -0.513 local terms energy: -133.463140 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -0.423 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: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -214.006568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.006568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.006568 (E_RNA) where: Base-Base interactions energy: -79.828 where: short stacking energy: -79.300 Base-Backbone interact. energy: -0.710 local terms energy: -133.468047 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -8.395 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: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -752.862048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.862048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.862048 (E_RNA) where: Base-Base interactions energy: -515.260 where: short stacking energy: -229.712 Base-Backbone interact. energy: -0.554 local terms energy: -237.047548 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -68.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -749.545005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.545005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.545005 (E_RNA) where: Base-Base interactions energy: -526.663 where: short stacking energy: -228.707 Base-Backbone interact. energy: -3.155 local terms energy: -219.726546 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -59.236 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: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -666.487484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.487484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.487484 (E_RNA) where: Base-Base interactions energy: -452.146 where: short stacking energy: -190.104 Base-Backbone interact. energy: -1.467 local terms energy: -212.874655 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -52.634 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: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -654.526384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.526384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.526384 (E_RNA) where: Base-Base interactions energy: -428.598 where: short stacking energy: -181.177 Base-Backbone interact. energy: -0.729 local terms energy: -225.200033 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -57.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -613.117527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.117527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.117527 (E_RNA) where: Base-Base interactions energy: -413.192 where: short stacking energy: -159.298 Base-Backbone interact. energy: -4.395 local terms energy: -195.530546 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -43.209 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: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -544.424653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.424653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.424653 (E_RNA) where: Base-Base interactions energy: -347.688 where: short stacking energy: -152.515 Base-Backbone interact. energy: -2.040 local terms energy: -194.696334 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -447.346080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.346080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.346080 (E_RNA) where: Base-Base interactions energy: -287.777 where: short stacking energy: -147.517 Base-Backbone interact. energy: -0.750 local terms energy: -158.818792 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -28.246 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: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -224.314361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.314361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.314361 (E_RNA) where: Base-Base interactions energy: -78.318 where: short stacking energy: -65.191 Base-Backbone interact. energy: 0.557 local terms energy: -146.553446 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -2.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -247.887108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.887108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.887108 (E_RNA) where: Base-Base interactions energy: -102.223 where: short stacking energy: -76.232 Base-Backbone interact. energy: -0.436 local terms energy: -145.228362 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: 0.727 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: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -200.767239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.767239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.767239 (E_RNA) where: Base-Base interactions energy: -56.512 where: short stacking energy: -55.153 Base-Backbone interact. energy: -0.151 local terms energy: -144.104390 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -19.627 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: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -745.662519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.662519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.662519 (E_RNA) where: Base-Base interactions energy: -512.822 where: short stacking energy: -215.621 Base-Backbone interact. energy: 1.786 local terms energy: -234.626505 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -49.180 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -60.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -736.254608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.254608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.254608 (E_RNA) where: Base-Base interactions energy: -513.263 where: short stacking energy: -224.077 Base-Backbone interact. energy: -0.158 local terms energy: -222.833896 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -62.149 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: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -695.202987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.202987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.202987 (E_RNA) where: Base-Base interactions energy: -465.701 where: short stacking energy: -223.841 Base-Backbone interact. energy: 0.183 local terms energy: -229.685021 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -64.261 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: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -668.807781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.807781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.807781 (E_RNA) where: Base-Base interactions energy: -452.399 where: short stacking energy: -201.373 Base-Backbone interact. energy: -1.148 local terms energy: -215.260476 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -55.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -583.095484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.095484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.095484 (E_RNA) where: Base-Base interactions energy: -395.598 where: short stacking energy: -167.110 Base-Backbone interact. energy: -1.522 local terms energy: -185.975649 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -39.679 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: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -572.635114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.635114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.635114 (E_RNA) where: Base-Base interactions energy: -372.929 where: short stacking energy: -173.892 Base-Backbone interact. energy: -1.160 local terms energy: -198.546375 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -51.341 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -448.652872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.652872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.652872 (E_RNA) where: Base-Base interactions energy: -300.140 where: short stacking energy: -135.443 Base-Backbone interact. energy: 0.409 local terms energy: -148.921808 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -30.700 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: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -241.340133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.340133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.340133 (E_RNA) where: Base-Base interactions energy: -84.598 where: short stacking energy: -76.753 Base-Backbone interact. energy: -0.753 local terms energy: -155.989898 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -4.028 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: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -256.851354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.851354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.851354 (E_RNA) where: Base-Base interactions energy: -138.064 where: short stacking energy: -86.973 Base-Backbone interact. energy: -0.628 local terms energy: -118.159168 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -16.517 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: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -217.628875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.628875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.628875 (E_RNA) where: Base-Base interactions energy: -88.006 where: short stacking energy: -53.819 Base-Backbone interact. energy: 4.733 local terms energy: -134.355559 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -758.921652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.921652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.921652 (E_RNA) where: Base-Base interactions energy: -526.081 where: short stacking energy: -225.634 Base-Backbone interact. energy: -0.698 local terms energy: -232.143350 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -58.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -751.714088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.714088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.714088 (E_RNA) where: Base-Base interactions energy: -514.064 where: short stacking energy: -209.650 Base-Backbone interact. energy: -2.022 local terms energy: -235.628145 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -50.252 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -61.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -681.400249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.400249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.400249 (E_RNA) where: Base-Base interactions energy: -450.252 where: short stacking energy: -215.769 Base-Backbone interact. energy: 1.626 local terms energy: -232.774176 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -57.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -652.126630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.126630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.126630 (E_RNA) where: Base-Base interactions energy: -440.729 where: short stacking energy: -201.566 Base-Backbone interact. energy: -0.266 local terms energy: -211.131556 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -51.924 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: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -532.487262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.487262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.487262 (E_RNA) where: Base-Base interactions energy: -353.361 where: short stacking energy: -134.564 Base-Backbone interact. energy: -1.732 local terms energy: -177.394756 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -26.034 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: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -545.007585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.007585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.007585 (E_RNA) where: Base-Base interactions energy: -355.703 where: short stacking energy: -158.098 Base-Backbone interact. energy: 0.719 local terms energy: -190.024177 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -28.171 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: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -416.633766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.633766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.633766 (E_RNA) where: Base-Base interactions energy: -263.351 where: short stacking energy: -114.793 Base-Backbone interact. energy: -2.058 local terms energy: -151.224303 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -16.476 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: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -261.055324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.055324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.055324 (E_RNA) where: Base-Base interactions energy: -129.807 where: short stacking energy: -81.443 Base-Backbone interact. energy: -0.853 local terms energy: -130.395349 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -0.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -230.739415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.739415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.739415 (E_RNA) where: Base-Base interactions energy: -96.079 where: short stacking energy: -56.159 Base-Backbone interact. energy: 0.455 local terms energy: -135.115456 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -1.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -232.163959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.163959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.163959 (E_RNA) where: Base-Base interactions energy: -88.948 where: short stacking energy: -65.008 Base-Backbone interact. energy: 0.265 local terms energy: -143.480377 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -4.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -763.747603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.747603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.747603 (E_RNA) where: Base-Base interactions energy: -527.164 where: short stacking energy: -230.957 Base-Backbone interact. energy: 0.274 local terms energy: -236.857030 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -56.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -752.570850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.570850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.570850 (E_RNA) where: Base-Base interactions energy: -512.660 where: short stacking energy: -217.674 Base-Backbone interact. energy: -1.981 local terms energy: -237.929810 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -60.201 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: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -700.288412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.288412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.288412 (E_RNA) where: Base-Base interactions energy: -463.312 where: short stacking energy: -223.894 Base-Backbone interact. energy: -0.934 local terms energy: -236.042225 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -59.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -658.155131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.155131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.155131 (E_RNA) where: Base-Base interactions energy: -449.608 where: short stacking energy: -189.166 Base-Backbone interact. energy: -1.195 local terms energy: -207.352155 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -46.541 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: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -554.519199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.519199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.519199 (E_RNA) where: Base-Base interactions energy: -369.582 where: short stacking energy: -155.655 Base-Backbone interact. energy: -0.852 local terms energy: -184.085036 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -29.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -536.527658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.527658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.527658 (E_RNA) where: Base-Base interactions energy: -333.055 where: short stacking energy: -145.881 Base-Backbone interact. energy: 1.115 local terms energy: -204.587141 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -432.438190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.438190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.438190 (E_RNA) where: Base-Base interactions energy: -257.291 where: short stacking energy: -134.086 Base-Backbone interact. energy: -1.576 local terms energy: -173.571494 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -27.500 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: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -288.822773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.822773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.822773 (E_RNA) where: Base-Base interactions energy: -121.968 where: short stacking energy: -81.286 Base-Backbone interact. energy: -0.476 local terms energy: -166.378234 where: bonds (distance) C4'-P energy: -47.722 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -11.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -210.872758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.872758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.872758 (E_RNA) where: Base-Base interactions energy: -95.573 where: short stacking energy: -57.792 Base-Backbone interact. energy: 0.100 local terms energy: -115.399343 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: 7.110 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: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -193.863725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.863725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.863725 (E_RNA) where: Base-Base interactions energy: -65.675 where: short stacking energy: -52.438 Base-Backbone interact. energy: -1.083 local terms energy: -127.105899 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: 3.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -759.147075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.147075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.147075 (E_RNA) where: Base-Base interactions energy: -519.062 where: short stacking energy: -218.704 Base-Backbone interact. energy: 1.725 local terms energy: -241.809919 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -51.171 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -58.230 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: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -768.958309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.958309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.958309 (E_RNA) where: Base-Base interactions energy: -521.790 where: short stacking energy: -226.800 Base-Backbone interact. energy: -0.844 local terms energy: -246.324591 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -56.526 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -63.513 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: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -696.631670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.631670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.631670 (E_RNA) where: Base-Base interactions energy: -462.836 where: short stacking energy: -226.632 Base-Backbone interact. energy: -1.640 local terms energy: -232.155666 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -51.550 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -67.612 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: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -672.305213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.305213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.305213 (E_RNA) where: Base-Base interactions energy: -476.192 where: short stacking energy: -194.140 Base-Backbone interact. energy: 1.859 local terms energy: -197.971984 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -51.440 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: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -559.051288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.051288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.051288 (E_RNA) where: Base-Base interactions energy: -376.846 where: short stacking energy: -155.642 Base-Backbone interact. energy: 0.947 local terms energy: -183.152167 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -533.165652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.165652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.165652 (E_RNA) where: Base-Base interactions energy: -345.297 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.124 local terms energy: -187.745180 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -41.950 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: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -401.341127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.341127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.341127 (E_RNA) where: Base-Base interactions energy: -228.919 where: short stacking energy: -117.782 Base-Backbone interact. energy: 2.915 local terms energy: -175.337614 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -17.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -280.049805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.049805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.049805 (E_RNA) where: Base-Base interactions energy: -119.686 where: short stacking energy: -84.989 Base-Backbone interact. energy: -0.354 local terms energy: -160.009930 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -19.070 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: 129 Temperature: 1.300000 Total energy: -265.510339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.510339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.510339 (E_RNA) where: Base-Base interactions energy: -117.659 where: short stacking energy: -63.140 Base-Backbone interact. energy: -0.962 local terms energy: -146.889387 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: 5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -220.854431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.854431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.854431 (E_RNA) where: Base-Base interactions energy: -105.059 where: short stacking energy: -61.209 Base-Backbone interact. energy: 3.012 local terms energy: -118.808222 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: 8.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -755.628688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.628688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.628688 (E_RNA) where: Base-Base interactions energy: -523.643 where: short stacking energy: -228.337 Base-Backbone interact. energy: -1.444 local terms energy: -230.542100 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -62.400 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: 130 Temperature: 0.950000 Total energy: -764.751720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.751720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.751720 (E_RNA) where: Base-Base interactions energy: -515.783 where: short stacking energy: -230.583 Base-Backbone interact. energy: 1.026 local terms energy: -249.995307 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -55.305 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -64.533 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: 130 Temperature: 1.000000 Total energy: -670.392259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.392259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.392259 (E_RNA) where: Base-Base interactions energy: -451.527 where: short stacking energy: -185.366 Base-Backbone interact. energy: -1.239 local terms energy: -217.626104 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -52.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -655.606463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.606463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.606463 (E_RNA) where: Base-Base interactions energy: -450.432 where: short stacking energy: -206.525 Base-Backbone interact. energy: -0.815 local terms energy: -204.359631 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -65.421 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: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -586.035682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.035682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.035682 (E_RNA) where: Base-Base interactions energy: -406.805 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.509 local terms energy: -178.721988 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -516.926689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.926689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.926689 (E_RNA) where: Base-Base interactions energy: -340.592 where: short stacking energy: -159.323 Base-Backbone interact. energy: -0.199 local terms energy: -176.135339 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -43.660 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: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -413.667960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.667960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.667960 (E_RNA) where: Base-Base interactions energy: -265.423 where: short stacking energy: -127.081 Base-Backbone interact. energy: -3.378 local terms energy: -144.867237 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -14.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -282.933726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.933726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.933726 (E_RNA) where: Base-Base interactions energy: -127.634 where: short stacking energy: -91.010 Base-Backbone interact. energy: -0.655 local terms energy: -154.644994 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -34.257 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: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -219.046913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.046913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.046913 (E_RNA) where: Base-Base interactions energy: -72.253 where: short stacking energy: -69.660 Base-Backbone interact. energy: 0.867 local terms energy: -147.661195 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -6.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -211.887721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.887721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.887721 (E_RNA) where: Base-Base interactions energy: -85.293 where: short stacking energy: -81.451 Base-Backbone interact. energy: 0.121 local terms energy: -126.716140 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -7.139 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: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -758.448459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.448459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.448459 (E_RNA) where: Base-Base interactions energy: -534.025 where: short stacking energy: -235.566 Base-Backbone interact. energy: -0.986 local terms energy: -223.437037 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -61.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -739.772704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.772704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.772704 (E_RNA) where: Base-Base interactions energy: -501.835 where: short stacking energy: -218.532 Base-Backbone interact. energy: -1.458 local terms energy: -236.478955 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -54.753 flat angles P-C4'-P energy: -30.622 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: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -655.802393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.802393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.802393 (E_RNA) where: Base-Base interactions energy: -441.419 where: short stacking energy: -178.606 Base-Backbone interact. energy: -1.218 local terms energy: -213.165496 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -678.940084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.940084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.940084 (E_RNA) where: Base-Base interactions energy: -465.687 where: short stacking energy: -198.735 Base-Backbone interact. energy: -1.469 local terms energy: -211.784649 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -58.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -568.226823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.226823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.226823 (E_RNA) where: Base-Base interactions energy: -381.656 where: short stacking energy: -152.314 Base-Backbone interact. energy: 0.524 local terms energy: -187.095038 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -507.578009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.578009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.578009 (E_RNA) where: Base-Base interactions energy: -332.695 where: short stacking energy: -141.973 Base-Backbone interact. energy: -1.159 local terms energy: -173.723066 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -433.136172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.136172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.136172 (E_RNA) where: Base-Base interactions energy: -258.161 where: short stacking energy: -142.572 Base-Backbone interact. energy: -0.468 local terms energy: -174.507120 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -28.854 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: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -275.651330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.651330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.651330 (E_RNA) where: Base-Base interactions energy: -130.544 where: short stacking energy: -90.236 Base-Backbone interact. energy: 0.319 local terms energy: -145.426772 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -7.240 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: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -227.675479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.675479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.675479 (E_RNA) where: Base-Base interactions energy: -83.435 where: short stacking energy: -67.600 Base-Backbone interact. energy: 0.916 local terms energy: -145.156549 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -4.315 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: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -200.033557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.033557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.033557 (E_RNA) where: Base-Base interactions energy: -74.949 where: short stacking energy: -62.991 Base-Backbone interact. energy: -2.011 local terms energy: -123.073273 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -15.536 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: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -762.866287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.866287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.866287 (E_RNA) where: Base-Base interactions energy: -528.386 where: short stacking energy: -217.873 Base-Backbone interact. energy: -1.672 local terms energy: -232.808424 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -59.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -763.555576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.555576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.555576 (E_RNA) where: Base-Base interactions energy: -522.315 where: short stacking energy: -218.742 Base-Backbone interact. energy: -2.609 local terms energy: -238.632191 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -62.130 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: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -697.897222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.897222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.897222 (E_RNA) where: Base-Base interactions energy: -473.247 where: short stacking energy: -217.224 Base-Backbone interact. energy: -0.241 local terms energy: -224.409577 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -28.118 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: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -682.464711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.464711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.464711 (E_RNA) where: Base-Base interactions energy: -471.940 where: short stacking energy: -213.950 Base-Backbone interact. energy: -1.984 local terms energy: -208.540780 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -58.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -581.604758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.604758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.604758 (E_RNA) where: Base-Base interactions energy: -375.540 where: short stacking energy: -156.546 Base-Backbone interact. energy: -1.852 local terms energy: -204.212710 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -40.500 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -39.716 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: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -525.849512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.849512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.849512 (E_RNA) where: Base-Base interactions energy: -342.921 where: short stacking energy: -143.778 Base-Backbone interact. energy: -1.003 local terms energy: -181.926169 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -389.915235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.915235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.915235 (E_RNA) where: Base-Base interactions energy: -231.224 where: short stacking energy: -115.091 Base-Backbone interact. energy: -0.744 local terms energy: -157.947232 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -51.217 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -14.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -284.775629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.775629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.775629 (E_RNA) where: Base-Base interactions energy: -137.389 where: short stacking energy: -86.699 Base-Backbone interact. energy: 0.542 local terms energy: -147.929277 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -23.538 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: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -212.728204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.728204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.728204 (E_RNA) where: Base-Base interactions energy: -91.169 where: short stacking energy: -62.917 Base-Backbone interact. energy: -1.166 local terms energy: -120.394133 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: 6.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -201.145780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.145780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.145780 (E_RNA) where: Base-Base interactions energy: -83.558 where: short stacking energy: -66.952 Base-Backbone interact. energy: 0.664 local terms energy: -118.252315 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -1.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -764.111097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.111097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.111097 (E_RNA) where: Base-Base interactions energy: -525.145 where: short stacking energy: -226.172 Base-Backbone interact. energy: -1.160 local terms energy: -237.805777 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -61.545 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: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -711.110588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.110588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.110588 (E_RNA) where: Base-Base interactions energy: -491.909 where: short stacking energy: -224.217 Base-Backbone interact. energy: -1.913 local terms energy: -217.288761 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -62.893 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: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -730.830650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.830650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.830650 (E_RNA) where: Base-Base interactions energy: -508.728 where: short stacking energy: -214.742 Base-Backbone interact. energy: 0.576 local terms energy: -222.678174 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -58.847 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: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -680.344948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.344948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.344948 (E_RNA) where: Base-Base interactions energy: -459.477 where: short stacking energy: -204.868 Base-Backbone interact. energy: -1.044 local terms energy: -219.823166 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -34.139 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: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -590.440809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.440809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.440809 (E_RNA) where: Base-Base interactions energy: -405.835 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.899 local terms energy: -183.706053 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -55.129 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: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -535.032329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.032329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.032329 (E_RNA) where: Base-Base interactions energy: -353.789 where: short stacking energy: -148.118 Base-Backbone interact. energy: -1.470 local terms energy: -179.773635 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -35.823 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: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -367.334827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.334827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.334827 (E_RNA) where: Base-Base interactions energy: -202.579 where: short stacking energy: -107.698 Base-Backbone interact. energy: -0.594 local terms energy: -164.162271 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -17.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -306.091115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.091115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.091115 (E_RNA) where: Base-Base interactions energy: -152.132 where: short stacking energy: -89.125 Base-Backbone interact. energy: -0.557 local terms energy: -153.402417 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -16.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -213.537783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.537783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.537783 (E_RNA) where: Base-Base interactions energy: -69.187 where: short stacking energy: -64.851 Base-Backbone interact. energy: 0.285 local terms energy: -144.636275 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -11.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -190.857421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.857421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.857421 (E_RNA) where: Base-Base interactions energy: -56.788 where: short stacking energy: -44.086 Base-Backbone interact. energy: 2.853 local terms energy: -136.922276 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: 0.619 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: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -744.456625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.456625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.456625 (E_RNA) where: Base-Base interactions energy: -504.172 where: short stacking energy: -211.566 Base-Backbone interact. energy: -1.767 local terms energy: -238.517168 where: bonds (distance) C4'-P energy: -51.026 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -52.843 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: 134 Temperature: 0.950000 Total energy: -695.538926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.538926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.538926 (E_RNA) where: Base-Base interactions energy: -464.800 where: short stacking energy: -201.219 Base-Backbone interact. energy: -0.168 local terms energy: -230.570580 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -63.518 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: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -737.335802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.335802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.335802 (E_RNA) where: Base-Base interactions energy: -504.057 where: short stacking energy: -205.087 Base-Backbone interact. energy: -2.229 local terms energy: -231.050286 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -60.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -653.605750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.605750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.605750 (E_RNA) where: Base-Base interactions energy: -452.766 where: short stacking energy: -167.557 Base-Backbone interact. energy: -1.011 local terms energy: -199.828662 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -545.360213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.360213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.360213 (E_RNA) where: Base-Base interactions energy: -353.772 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.466 local terms energy: -191.122177 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -35.679 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: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -565.207690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.207690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.207690 (E_RNA) where: Base-Base interactions energy: -389.670 where: short stacking energy: -147.746 Base-Backbone interact. energy: -1.745 local terms energy: -173.792654 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -343.956269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.956269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.956269 (E_RNA) where: Base-Base interactions energy: -195.432 where: short stacking energy: -108.632 Base-Backbone interact. energy: -0.117 local terms energy: -148.407868 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -8.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -302.764471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.764471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.764471 (E_RNA) where: Base-Base interactions energy: -148.135 where: short stacking energy: -107.552 Base-Backbone interact. energy: -0.023 local terms energy: -154.606303 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -18.517 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: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -223.010152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.010152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.010152 (E_RNA) where: Base-Base interactions energy: -90.115 where: short stacking energy: -70.611 Base-Backbone interact. energy: 3.411 local terms energy: -136.305984 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: 3.636 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: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -197.913581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.913581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.913581 (E_RNA) where: Base-Base interactions energy: -77.545 where: short stacking energy: -73.445 Base-Backbone interact. energy: -1.373 local terms energy: -118.995328 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -14.948 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: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -762.181424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.181424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.181424 (E_RNA) where: Base-Base interactions energy: -526.877 where: short stacking energy: -228.188 Base-Backbone interact. energy: 1.170 local terms energy: -236.474407 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -58.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -745.712089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.712089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.712089 (E_RNA) where: Base-Base interactions energy: -511.730 where: short stacking energy: -224.672 Base-Backbone interact. energy: 0.178 local terms energy: -234.159476 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -66.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -688.608118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.608118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.608118 (E_RNA) where: Base-Base interactions energy: -467.359 where: short stacking energy: -195.679 Base-Backbone interact. energy: 1.720 local terms energy: -222.968752 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -58.871 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: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -658.645011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.645011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.645011 (E_RNA) where: Base-Base interactions energy: -442.521 where: short stacking energy: -180.040 Base-Backbone interact. energy: -2.065 local terms energy: -214.058674 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -560.845044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.845044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.845044 (E_RNA) where: Base-Base interactions energy: -370.312 where: short stacking energy: -165.866 Base-Backbone interact. energy: -1.489 local terms energy: -189.044484 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -37.296 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: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -507.348519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.348519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.348519 (E_RNA) where: Base-Base interactions energy: -332.567 where: short stacking energy: -143.746 Base-Backbone interact. energy: -1.839 local terms energy: -172.942495 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -332.927639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.927639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.927639 (E_RNA) where: Base-Base interactions energy: -165.733 where: short stacking energy: -110.517 Base-Backbone interact. energy: 1.039 local terms energy: -168.234373 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -20.217 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: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -286.517316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.517316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.517316 (E_RNA) where: Base-Base interactions energy: -152.716 where: short stacking energy: -79.741 Base-Backbone interact. energy: 2.901 local terms energy: -136.702319 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: 7.917 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: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -255.149695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.149695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.149695 (E_RNA) where: Base-Base interactions energy: -108.716 where: short stacking energy: -68.302 Base-Backbone interact. energy: -1.014 local terms energy: -145.420156 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -2.906 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: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -222.008526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.008526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.008526 (E_RNA) where: Base-Base interactions energy: -92.700 where: short stacking energy: -61.170 Base-Backbone interact. energy: -0.637 local terms energy: -128.671180 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: 7.947 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: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -753.851446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.851446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.851446 (E_RNA) where: Base-Base interactions energy: -507.122 where: short stacking energy: -215.421 Base-Backbone interact. energy: -0.417 local terms energy: -246.312807 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -67.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -760.876145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.876145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.876145 (E_RNA) where: Base-Base interactions energy: -538.539 where: short stacking energy: -236.021 Base-Backbone interact. energy: -1.072 local terms energy: -221.264541 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -58.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -677.824989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.824989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.824989 (E_RNA) where: Base-Base interactions energy: -446.199 where: short stacking energy: -201.172 Base-Backbone interact. energy: -1.637 local terms energy: -229.988918 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -60.567 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: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -661.057525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.057525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.057525 (E_RNA) where: Base-Base interactions energy: -451.079 where: short stacking energy: -184.474 Base-Backbone interact. energy: -0.947 local terms energy: -209.031317 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -47.149 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: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -527.124755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.124755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.124755 (E_RNA) where: Base-Base interactions energy: -324.055 where: short stacking energy: -160.025 Base-Backbone interact. energy: -1.193 local terms energy: -201.876586 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -41.563 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: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -515.763751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.763751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.763751 (E_RNA) where: Base-Base interactions energy: -332.202 where: short stacking energy: -136.406 Base-Backbone interact. energy: -2.804 local terms energy: -180.757640 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -30.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -317.194356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.194356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.194356 (E_RNA) where: Base-Base interactions energy: -173.658 where: short stacking energy: -112.492 Base-Backbone interact. energy: 0.406 local terms energy: -143.942624 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -18.989 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: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -295.996010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.996010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.996010 (E_RNA) where: Base-Base interactions energy: -165.191 where: short stacking energy: -87.063 Base-Backbone interact. energy: -0.862 local terms energy: -129.942879 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -231.762703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.762703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.762703 (E_RNA) where: Base-Base interactions energy: -93.797 where: short stacking energy: -87.291 Base-Backbone interact. energy: -0.310 local terms energy: -137.656360 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -5.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -246.276531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.276531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.276531 (E_RNA) where: Base-Base interactions energy: -108.726 where: short stacking energy: -74.404 Base-Backbone interact. energy: -1.062 local terms energy: -136.488671 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -5.887 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: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -756.213870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.213870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.213870 (E_RNA) where: Base-Base interactions energy: -518.078 where: short stacking energy: -206.137 Base-Backbone interact. energy: -1.122 local terms energy: -237.013780 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -29.603 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: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -755.959767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.959767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.959767 (E_RNA) where: Base-Base interactions energy: -520.731 where: short stacking energy: -214.322 Base-Backbone interact. energy: -0.339 local terms energy: -234.890210 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -60.475 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: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -681.067157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.067157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.067157 (E_RNA) where: Base-Base interactions energy: -448.446 where: short stacking energy: -213.297 Base-Backbone interact. energy: -0.909 local terms energy: -231.712155 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -50.709 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -60.539 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: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -654.810357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.810357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.810357 (E_RNA) where: Base-Base interactions energy: -439.354 where: short stacking energy: -194.467 Base-Backbone interact. energy: -0.838 local terms energy: -214.618353 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -505.565411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.565411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.565411 (E_RNA) where: Base-Base interactions energy: -329.774 where: short stacking energy: -156.566 Base-Backbone interact. energy: 0.316 local terms energy: -176.107566 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -24.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -428.888698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.888698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.888698 (E_RNA) where: Base-Base interactions energy: -250.112 where: short stacking energy: -119.341 Base-Backbone interact. energy: -1.350 local terms energy: -177.427426 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -25.820 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: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -302.273386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.273386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.273386 (E_RNA) where: Base-Base interactions energy: -137.380 where: short stacking energy: -91.685 Base-Backbone interact. energy: -0.162 local terms energy: -164.730639 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -15.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -284.247787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.247787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.247787 (E_RNA) where: Base-Base interactions energy: -130.519 where: short stacking energy: -82.948 Base-Backbone interact. energy: -0.718 local terms energy: -153.011312 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -10.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -221.490179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.490179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.490179 (E_RNA) where: Base-Base interactions energy: -108.332 where: short stacking energy: -77.287 Base-Backbone interact. energy: -1.598 local terms energy: -111.560523 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -2.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -225.727378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.727378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.727378 (E_RNA) where: Base-Base interactions energy: -107.621 where: short stacking energy: -58.009 Base-Backbone interact. energy: -0.972 local terms energy: -117.134473 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: 11.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -763.924086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.924086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.924086 (E_RNA) where: Base-Base interactions energy: -527.489 where: short stacking energy: -217.845 Base-Backbone interact. energy: -2.033 local terms energy: -234.402414 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -42.665 tors. eta vs tors. theta energy: -53.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -757.136811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.136811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.136811 (E_RNA) where: Base-Base interactions energy: -525.420 where: short stacking energy: -226.330 Base-Backbone interact. energy: -1.724 local terms energy: -229.991878 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -57.164 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: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -661.461841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.461841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.461841 (E_RNA) where: Base-Base interactions energy: -441.745 where: short stacking energy: -192.444 Base-Backbone interact. energy: -0.394 local terms energy: -219.323092 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -53.061 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: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -660.510336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.510336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.510336 (E_RNA) where: Base-Base interactions energy: -433.134 where: short stacking energy: -202.813 Base-Backbone interact. energy: -0.925 local terms energy: -226.451168 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -50.388 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -57.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -509.323639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.323639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.323639 (E_RNA) where: Base-Base interactions energy: -307.577 where: short stacking energy: -144.047 Base-Backbone interact. energy: 1.848 local terms energy: -203.593892 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -31.063 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: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -442.425462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.425462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.425462 (E_RNA) where: Base-Base interactions energy: -251.084 where: short stacking energy: -141.748 Base-Backbone interact. energy: -0.236 local terms energy: -191.105527 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -322.140995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.140995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.140995 (E_RNA) where: Base-Base interactions energy: -163.641 where: short stacking energy: -97.618 Base-Backbone interact. energy: -0.406 local terms energy: -158.094717 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -7.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -297.191811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.191811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.191811 (E_RNA) where: Base-Base interactions energy: -165.717 where: short stacking energy: -80.310 Base-Backbone interact. energy: 0.565 local terms energy: -132.039582 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: 0.410 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: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -228.845952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.845952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.845952 (E_RNA) where: Base-Base interactions energy: -88.969 where: short stacking energy: -63.545 Base-Backbone interact. energy: 1.473 local terms energy: -141.349757 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: 1.301 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: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -195.910507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.910507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.910507 (E_RNA) where: Base-Base interactions energy: -65.464 where: short stacking energy: -61.050 Base-Backbone interact. energy: 1.135 local terms energy: -131.580768 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: 4.494 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: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -762.724708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.724708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.724708 (E_RNA) where: Base-Base interactions energy: -521.710 where: short stacking energy: -216.682 Base-Backbone interact. energy: 0.009 local terms energy: -241.023987 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -56.734 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -58.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -752.819670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.819670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.819670 (E_RNA) where: Base-Base interactions energy: -526.873 where: short stacking energy: -213.985 Base-Backbone interact. energy: -1.014 local terms energy: -224.932370 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -61.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -688.489807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.489807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.489807 (E_RNA) where: Base-Base interactions energy: -461.382 where: short stacking energy: -202.761 Base-Backbone interact. energy: 0.235 local terms energy: -227.342721 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -56.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -653.909577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.909577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.909577 (E_RNA) where: Base-Base interactions energy: -433.182 where: short stacking energy: -196.571 Base-Backbone interact. energy: -2.008 local terms energy: -218.719936 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -61.032 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: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -493.707542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.707542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.707542 (E_RNA) where: Base-Base interactions energy: -297.617 where: short stacking energy: -142.271 Base-Backbone interact. energy: -1.032 local terms energy: -195.058014 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -40.034 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: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -458.398021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.398021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.398021 (E_RNA) where: Base-Base interactions energy: -265.029 where: short stacking energy: -150.777 Base-Backbone interact. energy: -0.402 local terms energy: -192.967807 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -43.472 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: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -302.107221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.107221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.107221 (E_RNA) where: Base-Base interactions energy: -154.478 where: short stacking energy: -90.786 Base-Backbone interact. energy: -1.495 local terms energy: -146.134505 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -6.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -286.134568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.134568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.134568 (E_RNA) where: Base-Base interactions energy: -153.752 where: short stacking energy: -93.564 Base-Backbone interact. energy: 3.526 local terms energy: -135.907845 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -10.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -210.435140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.435140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.435140 (E_RNA) where: Base-Base interactions energy: -70.336 where: short stacking energy: -54.580 Base-Backbone interact. energy: -1.349 local terms energy: -138.750287 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -221.460984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.460984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.460984 (E_RNA) where: Base-Base interactions energy: -89.294 where: short stacking energy: -80.524 Base-Backbone interact. energy: 0.696 local terms energy: -132.863611 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -1.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -770.465246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.465246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.465246 (E_RNA) where: Base-Base interactions energy: -531.365 where: short stacking energy: -235.592 Base-Backbone interact. energy: -1.581 local terms energy: -237.518657 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -57.523 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: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -757.737496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.737496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.737496 (E_RNA) where: Base-Base interactions energy: -523.425 where: short stacking energy: -218.186 Base-Backbone interact. energy: -3.251 local terms energy: -231.061402 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -66.461 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: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -684.871501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.871501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.871501 (E_RNA) where: Base-Base interactions energy: -455.725 where: short stacking energy: -212.411 Base-Backbone interact. energy: -2.342 local terms energy: -226.805402 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -56.189 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: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -667.083897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.083897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.083897 (E_RNA) where: Base-Base interactions energy: -438.757 where: short stacking energy: -207.089 Base-Backbone interact. energy: -0.138 local terms energy: -228.189425 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -62.046 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: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -506.259085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.259085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.259085 (E_RNA) where: Base-Base interactions energy: -313.419 where: short stacking energy: -131.489 Base-Backbone interact. energy: 0.723 local terms energy: -193.562978 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -443.898716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.898716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.898716 (E_RNA) where: Base-Base interactions energy: -283.424 where: short stacking energy: -153.409 Base-Backbone interact. energy: -0.816 local terms energy: -159.658713 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -303.940238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.940238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.940238 (E_RNA) where: Base-Base interactions energy: -159.828 where: short stacking energy: -89.095 Base-Backbone interact. energy: -0.499 local terms energy: -143.612631 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -4.733 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: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -294.111538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.111538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.111538 (E_RNA) where: Base-Base interactions energy: -152.226 where: short stacking energy: -86.301 Base-Backbone interact. energy: 2.427 local terms energy: -144.312310 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -8.063 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: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -245.032303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.032303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.032303 (E_RNA) where: Base-Base interactions energy: -105.483 where: short stacking energy: -67.621 Base-Backbone interact. energy: 1.616 local terms energy: -141.165343 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -12.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -210.093441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.093441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.093441 (E_RNA) where: Base-Base interactions energy: -86.667 where: short stacking energy: -73.236 Base-Backbone interact. energy: 4.548 local terms energy: -127.973752 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -6.869 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: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -790.067060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.067060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.067060 (E_RNA) where: Base-Base interactions energy: -547.494 where: short stacking energy: -240.229 Base-Backbone interact. energy: -0.836 local terms energy: -241.736813 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -61.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -750.587952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.587952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.587952 (E_RNA) where: Base-Base interactions energy: -506.143 where: short stacking energy: -221.449 Base-Backbone interact. energy: 0.007 local terms energy: -244.451206 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -35.757 tors. eta vs tors. theta energy: -60.881 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: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -669.596061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.596061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.596061 (E_RNA) where: Base-Base interactions energy: -464.770 where: short stacking energy: -194.452 Base-Backbone interact. energy: -0.505 local terms energy: -204.321202 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -664.225707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.225707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.225707 (E_RNA) where: Base-Base interactions energy: -444.033 where: short stacking energy: -193.972 Base-Backbone interact. energy: -2.081 local terms energy: -218.111501 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -30.136 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: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -526.584108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.584108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.584108 (E_RNA) where: Base-Base interactions energy: -338.874 where: short stacking energy: -154.268 Base-Backbone interact. energy: -2.713 local terms energy: -184.996682 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -478.179259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.179259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.179259 (E_RNA) where: Base-Base interactions energy: -301.543 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.643 local terms energy: -175.992866 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -328.559277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.559277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.559277 (E_RNA) where: Base-Base interactions energy: -173.373 where: short stacking energy: -100.291 Base-Backbone interact. energy: 4.944 local terms energy: -160.129933 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -11.620 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: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -308.279107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.279107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.279107 (E_RNA) where: Base-Base interactions energy: -169.701 where: short stacking energy: -76.530 Base-Backbone interact. energy: -0.527 local terms energy: -138.050775 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -281.331666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.331666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.331666 (E_RNA) where: Base-Base interactions energy: -151.207 where: short stacking energy: -79.926 Base-Backbone interact. energy: -0.734 local terms energy: -129.390925 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -4.656 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: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -209.726684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.726684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.726684 (E_RNA) where: Base-Base interactions energy: -93.796 where: short stacking energy: -69.274 Base-Backbone interact. energy: -0.173 local terms energy: -115.757874 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: 9.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -775.578332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.578332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.578332 (E_RNA) where: Base-Base interactions energy: -532.776 where: short stacking energy: -232.233 Base-Backbone interact. energy: -3.254 local terms energy: -239.548382 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -63.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -767.309954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.309954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.309954 (E_RNA) where: Base-Base interactions energy: -530.879 where: short stacking energy: -225.801 Base-Backbone interact. energy: 0.903 local terms energy: -237.334193 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -65.828 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: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -658.346525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.346525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.346525 (E_RNA) where: Base-Base interactions energy: -434.569 where: short stacking energy: -183.579 Base-Backbone interact. energy: -1.575 local terms energy: -222.202021 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -624.320520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.320520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.320520 (E_RNA) where: Base-Base interactions energy: -404.266 where: short stacking energy: -178.860 Base-Backbone interact. energy: 0.235 local terms energy: -220.289656 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -534.229265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.229265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.229265 (E_RNA) where: Base-Base interactions energy: -334.831 where: short stacking energy: -163.578 Base-Backbone interact. energy: -1.248 local terms energy: -198.149818 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -40.661 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: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -480.775793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.775793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.775793 (E_RNA) where: Base-Base interactions energy: -298.515 where: short stacking energy: -146.368 Base-Backbone interact. energy: 3.775 local terms energy: -186.036026 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -31.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -371.506661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.506661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.506661 (E_RNA) where: Base-Base interactions energy: -191.000 where: short stacking energy: -101.896 Base-Backbone interact. energy: -1.836 local terms energy: -178.670471 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -20.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -337.386297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.386297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.386297 (E_RNA) where: Base-Base interactions energy: -164.907 where: short stacking energy: -95.998 Base-Backbone interact. energy: -0.765 local terms energy: -171.713842 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -13.462 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: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -285.902675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.902675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.902675 (E_RNA) where: Base-Base interactions energy: -156.887 where: short stacking energy: -80.368 Base-Backbone interact. energy: 1.003 local terms energy: -130.019149 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: 0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -211.451534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.451534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.451534 (E_RNA) where: Base-Base interactions energy: -76.350 where: short stacking energy: -69.320 Base-Backbone interact. energy: -0.770 local terms energy: -134.331439 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -11.625 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: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -764.201499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.201499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.201499 (E_RNA) where: Base-Base interactions energy: -513.860 where: short stacking energy: -230.018 Base-Backbone interact. energy: -0.338 local terms energy: -250.003002 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -64.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -760.456510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.456510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.456510 (E_RNA) where: Base-Base interactions energy: -511.586 where: short stacking energy: -224.060 Base-Backbone interact. energy: -0.913 local terms energy: -247.957964 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -39.544 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: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -670.721040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.721040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.721040 (E_RNA) where: Base-Base interactions energy: -458.679 where: short stacking energy: -190.562 Base-Backbone interact. energy: -1.259 local terms energy: -210.783153 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -46.200 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: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -651.608971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.608971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.608971 (E_RNA) where: Base-Base interactions energy: -447.579 where: short stacking energy: -202.057 Base-Backbone interact. energy: -1.465 local terms energy: -202.564799 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -63.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -542.516648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.516648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.516648 (E_RNA) where: Base-Base interactions energy: -334.276 where: short stacking energy: -144.791 Base-Backbone interact. energy: -0.323 local terms energy: -207.917600 where: bonds (distance) C4'-P energy: -48.391 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -512.833887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.833887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.833887 (E_RNA) where: Base-Base interactions energy: -313.432 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.113 local terms energy: -199.289442 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -361.194783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.194783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.194783 (E_RNA) where: Base-Base interactions energy: -194.002 where: short stacking energy: -101.149 Base-Backbone interact. energy: 0.204 local terms energy: -167.396597 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -17.569 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: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -296.409539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.409539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.409539 (E_RNA) where: Base-Base interactions energy: -156.155 where: short stacking energy: -100.176 Base-Backbone interact. energy: -0.517 local terms energy: -139.738459 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -9.975 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: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -267.486096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.486096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.486096 (E_RNA) where: Base-Base interactions energy: -127.274 where: short stacking energy: -71.443 Base-Backbone interact. energy: -0.545 local terms energy: -139.667263 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -5.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -211.980399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.980399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.980399 (E_RNA) where: Base-Base interactions energy: -66.467 where: short stacking energy: -57.745 Base-Backbone interact. energy: 1.476 local terms energy: -146.989030 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: 4.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -764.308174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.308174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.308174 (E_RNA) where: Base-Base interactions energy: -519.096 where: short stacking energy: -237.981 Base-Backbone interact. energy: -0.245 local terms energy: -244.967616 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -68.952 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: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -758.695982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.695982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.695982 (E_RNA) where: Base-Base interactions energy: -526.228 where: short stacking energy: -224.752 Base-Backbone interact. energy: -0.057 local terms energy: -232.410825 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -68.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -655.754873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.754873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.754873 (E_RNA) where: Base-Base interactions energy: -424.127 where: short stacking energy: -204.615 Base-Backbone interact. energy: 0.295 local terms energy: -231.923741 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -56.729 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: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -652.654411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.654411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.654411 (E_RNA) where: Base-Base interactions energy: -448.086 where: short stacking energy: -187.121 Base-Backbone interact. energy: -0.576 local terms energy: -203.992431 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -56.923 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: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -530.945122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.945122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.945122 (E_RNA) where: Base-Base interactions energy: -341.924 where: short stacking energy: -158.018 Base-Backbone interact. energy: 1.953 local terms energy: -190.974251 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -531.310065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.310065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.310065 (E_RNA) where: Base-Base interactions energy: -332.847 where: short stacking energy: -155.063 Base-Backbone interact. energy: -1.834 local terms energy: -196.628616 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -361.764229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.764229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.764229 (E_RNA) where: Base-Base interactions energy: -214.212 where: short stacking energy: -119.583 Base-Backbone interact. energy: -0.859 local terms energy: -146.692441 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -16.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -314.781027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.781027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.781027 (E_RNA) where: Base-Base interactions energy: -166.654 where: short stacking energy: -100.719 Base-Backbone interact. energy: -0.661 local terms energy: -147.465699 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -16.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -276.619280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.619280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.619280 (E_RNA) where: Base-Base interactions energy: -131.025 where: short stacking energy: -92.472 Base-Backbone interact. energy: 0.480 local terms energy: -146.074937 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -6.681 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: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -215.904112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.904112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.904112 (E_RNA) where: Base-Base interactions energy: -105.757 where: short stacking energy: -67.152 Base-Backbone interact. energy: -0.436 local terms energy: -109.711415 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -782.563849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.563849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.563849 (E_RNA) where: Base-Base interactions energy: -530.496 where: short stacking energy: -247.494 Base-Backbone interact. energy: -0.478 local terms energy: -251.590384 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -65.082 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: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -752.681631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.681631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.681631 (E_RNA) where: Base-Base interactions energy: -524.840 where: short stacking energy: -212.175 Base-Backbone interact. energy: -2.267 local terms energy: -225.574788 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -64.358 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: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -685.851120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.851120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.851120 (E_RNA) where: Base-Base interactions energy: -461.657 where: short stacking energy: -203.313 Base-Backbone interact. energy: 0.572 local terms energy: -224.766490 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -58.500 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: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -659.275940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.275940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.275940 (E_RNA) where: Base-Base interactions energy: -453.590 where: short stacking energy: -194.499 Base-Backbone interact. energy: -0.381 local terms energy: -205.304849 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -54.435 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: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -514.563544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.563544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.563544 (E_RNA) where: Base-Base interactions energy: -336.714 where: short stacking energy: -157.113 Base-Backbone interact. energy: -1.094 local terms energy: -176.756117 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -31.440 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: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -488.454085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.454085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.454085 (E_RNA) where: Base-Base interactions energy: -316.623 where: short stacking energy: -152.741 Base-Backbone interact. energy: -1.878 local terms energy: -169.952666 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -28.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -416.853150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.853150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.853150 (E_RNA) where: Base-Base interactions energy: -256.630 where: short stacking energy: -149.013 Base-Backbone interact. energy: 0.525 local terms energy: -160.747784 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -24.087 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: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -341.576673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.576673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.576673 (E_RNA) where: Base-Base interactions energy: -179.051 where: short stacking energy: -105.012 Base-Backbone interact. energy: 1.294 local terms energy: -163.819649 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -51.403 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -13.046 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: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -249.287055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.287055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.287055 (E_RNA) where: Base-Base interactions energy: -117.699 where: short stacking energy: -70.994 Base-Backbone interact. energy: -0.209 local terms energy: -131.378354 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -9.383 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: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -204.816746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.816746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.816746 (E_RNA) where: Base-Base interactions energy: -84.775 where: short stacking energy: -56.423 Base-Backbone interact. energy: -1.237 local terms energy: -118.804870 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: 7.418 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: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -771.635175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.635175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.635175 (E_RNA) where: Base-Base interactions energy: -548.632 where: short stacking energy: -221.466 Base-Backbone interact. energy: -0.401 local terms energy: -222.601890 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -64.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -752.715574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.715574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.715574 (E_RNA) where: Base-Base interactions energy: -508.975 where: short stacking energy: -234.839 Base-Backbone interact. energy: -0.721 local terms energy: -243.019608 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -54.899 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -65.757 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: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -684.582699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.582699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.582699 (E_RNA) where: Base-Base interactions energy: -447.352 where: short stacking energy: -200.906 Base-Backbone interact. energy: -0.926 local terms energy: -236.305128 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -37.868 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: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -647.335791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.335791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.335791 (E_RNA) where: Base-Base interactions energy: -449.610 where: short stacking energy: -200.965 Base-Backbone interact. energy: 0.684 local terms energy: -198.409703 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -538.728016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.728016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.728016 (E_RNA) where: Base-Base interactions energy: -346.616 where: short stacking energy: -156.472 Base-Backbone interact. energy: 0.973 local terms energy: -193.085063 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -39.865 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: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -499.817552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.817552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.817552 (E_RNA) where: Base-Base interactions energy: -331.073 where: short stacking energy: -151.137 Base-Backbone interact. energy: -1.500 local terms energy: -167.244465 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -38.128 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: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -383.595969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.595969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.595969 (E_RNA) where: Base-Base interactions energy: -223.222 where: short stacking energy: -110.681 Base-Backbone interact. energy: -1.393 local terms energy: -158.981678 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -12.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -367.094957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.094957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.094957 (E_RNA) where: Base-Base interactions energy: -211.657 where: short stacking energy: -112.661 Base-Backbone interact. energy: -0.532 local terms energy: -154.905711 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -20.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -237.191636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.191636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.191636 (E_RNA) where: Base-Base interactions energy: -107.428 where: short stacking energy: -76.180 Base-Backbone interact. energy: -0.087 local terms energy: -129.676722 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -3.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -204.705348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.705348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.705348 (E_RNA) where: Base-Base interactions energy: -72.054 where: short stacking energy: -57.173 Base-Backbone interact. energy: 0.371 local terms energy: -133.022522 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: 7.148 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: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -764.259413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.259413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.259413 (E_RNA) where: Base-Base interactions energy: -530.204 where: short stacking energy: -220.766 Base-Backbone interact. energy: -3.731 local terms energy: -230.324304 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -55.782 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: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -764.050660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.050660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.050660 (E_RNA) where: Base-Base interactions energy: -504.223 where: short stacking energy: -227.901 Base-Backbone interact. energy: -1.700 local terms energy: -258.127603 where: bonds (distance) C4'-P energy: -56.151 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -69.125 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: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -659.167879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.167879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.167879 (E_RNA) where: Base-Base interactions energy: -451.186 where: short stacking energy: -204.855 Base-Backbone interact. energy: -0.875 local terms energy: -207.106951 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -664.238939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.238939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.238939 (E_RNA) where: Base-Base interactions energy: -447.567 where: short stacking energy: -201.796 Base-Backbone interact. energy: -1.795 local terms energy: -214.877070 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -51.260 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: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -531.212493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.212493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.212493 (E_RNA) where: Base-Base interactions energy: -336.708 where: short stacking energy: -157.255 Base-Backbone interact. energy: -0.438 local terms energy: -194.066230 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -45.842 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: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -481.463671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.463671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.463671 (E_RNA) where: Base-Base interactions energy: -304.026 where: short stacking energy: -144.057 Base-Backbone interact. energy: 0.879 local terms energy: -178.316631 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -29.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -379.326860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.326860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.326860 (E_RNA) where: Base-Base interactions energy: -222.736 where: short stacking energy: -120.365 Base-Backbone interact. energy: -1.826 local terms energy: -154.765528 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -16.688 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: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -321.093142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.093142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.093142 (E_RNA) where: Base-Base interactions energy: -154.556 where: short stacking energy: -97.025 Base-Backbone interact. energy: -1.008 local terms energy: -165.529094 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -14.602 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: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -264.966299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.966299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.966299 (E_RNA) where: Base-Base interactions energy: -118.928 where: short stacking energy: -80.784 Base-Backbone interact. energy: -0.606 local terms energy: -145.431683 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -7.487 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: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -203.551355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.551355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.551355 (E_RNA) where: Base-Base interactions energy: -72.169 where: short stacking energy: -44.201 Base-Backbone interact. energy: -1.109 local terms energy: -130.272800 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: 3.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -784.350678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.350678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.350678 (E_RNA) where: Base-Base interactions energy: -538.699 where: short stacking energy: -229.681 Base-Backbone interact. energy: -0.573 local terms energy: -245.078424 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -53.547 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -68.982 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: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -744.372440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.372440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.372440 (E_RNA) where: Base-Base interactions energy: -510.600 where: short stacking energy: -230.340 Base-Backbone interact. energy: -0.242 local terms energy: -233.529842 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -59.968 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: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -689.245321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.245321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.245321 (E_RNA) where: Base-Base interactions energy: -474.782 where: short stacking energy: -216.015 Base-Backbone interact. energy: 2.719 local terms energy: -217.182951 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -61.104 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: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -650.136165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.136165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.136165 (E_RNA) where: Base-Base interactions energy: -420.904 where: short stacking energy: -194.830 Base-Backbone interact. energy: 1.673 local terms energy: -230.905012 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -55.897 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: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -574.257346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.257346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.257346 (E_RNA) where: Base-Base interactions energy: -382.126 where: short stacking energy: -167.878 Base-Backbone interact. energy: -1.077 local terms energy: -191.054544 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -42.370 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: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -433.429595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.429595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.429595 (E_RNA) where: Base-Base interactions energy: -271.286 where: short stacking energy: -138.982 Base-Backbone interact. energy: 1.103 local terms energy: -163.247027 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -361.271744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.271744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.271744 (E_RNA) where: Base-Base interactions energy: -194.888 where: short stacking energy: -116.338 Base-Backbone interact. energy: -1.052 local terms energy: -165.332037 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -22.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -385.332120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.332120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.332120 (E_RNA) where: Base-Base interactions energy: -231.219 where: short stacking energy: -107.551 Base-Backbone interact. energy: -1.940 local terms energy: -152.172548 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -22.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -240.314354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.314354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.314354 (E_RNA) where: Base-Base interactions energy: -104.156 where: short stacking energy: -78.665 Base-Backbone interact. energy: -1.450 local terms energy: -134.707945 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -7.340 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: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -206.635348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.635348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.635348 (E_RNA) where: Base-Base interactions energy: -80.826 where: short stacking energy: -53.743 Base-Backbone interact. energy: 3.738 local terms energy: -129.546971 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: 1.373 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: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -793.813788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.813788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.813788 (E_RNA) where: Base-Base interactions energy: -551.634 where: short stacking energy: -239.101 Base-Backbone interact. energy: -0.804 local terms energy: -241.376045 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -64.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -744.453895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.453895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.453895 (E_RNA) where: Base-Base interactions energy: -506.998 where: short stacking energy: -227.408 Base-Backbone interact. energy: 1.036 local terms energy: -238.491394 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -33.746 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: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -679.883634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.883634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.883634 (E_RNA) where: Base-Base interactions energy: -454.651 where: short stacking energy: -209.415 Base-Backbone interact. energy: -0.734 local terms energy: -224.498439 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -60.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -650.299906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.299906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.299906 (E_RNA) where: Base-Base interactions energy: -440.084 where: short stacking energy: -195.059 Base-Backbone interact. energy: -1.170 local terms energy: -209.046635 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -55.620 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: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -568.303492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.303492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.303492 (E_RNA) where: Base-Base interactions energy: -359.827 where: short stacking energy: -191.668 Base-Backbone interact. energy: -0.122 local terms energy: -208.354784 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -423.161774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.161774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.161774 (E_RNA) where: Base-Base interactions energy: -253.451 where: short stacking energy: -113.729 Base-Backbone interact. energy: 0.509 local terms energy: -170.219295 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -18.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -331.223949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.223949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.223949 (E_RNA) where: Base-Base interactions energy: -176.132 where: short stacking energy: -110.224 Base-Backbone interact. energy: 0.595 local terms energy: -155.687140 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -21.565 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: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -369.696804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.696804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.696804 (E_RNA) where: Base-Base interactions energy: -207.942 where: short stacking energy: -107.124 Base-Backbone interact. energy: 1.611 local terms energy: -163.365763 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -26.002 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: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -243.237547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.237547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.237547 (E_RNA) where: Base-Base interactions energy: -130.361 where: short stacking energy: -69.107 Base-Backbone interact. energy: 3.136 local terms energy: -116.012488 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: 8.476 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: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -201.245514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.245514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.245514 (E_RNA) where: Base-Base interactions energy: -56.311 where: short stacking energy: -55.307 Base-Backbone interact. energy: -0.273 local terms energy: -144.662111 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -22.014 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: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -771.031454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.031454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.031454 (E_RNA) where: Base-Base interactions energy: -528.710 where: short stacking energy: -220.690 Base-Backbone interact. energy: -2.203 local terms energy: -240.118803 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -53.368 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -62.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -728.134436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.134436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.134436 (E_RNA) where: Base-Base interactions energy: -499.521 where: short stacking energy: -232.858 Base-Backbone interact. energy: -0.603 local terms energy: -228.010192 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -57.252 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: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -699.065118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.065118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.065118 (E_RNA) where: Base-Base interactions energy: -473.640 where: short stacking energy: -217.750 Base-Backbone interact. energy: -0.262 local terms energy: -225.163343 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -55.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -644.984846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.984846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.984846 (E_RNA) where: Base-Base interactions energy: -450.375 where: short stacking energy: -209.940 Base-Backbone interact. energy: -0.957 local terms energy: -193.652093 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -55.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -566.877081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.877081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.877081 (E_RNA) where: Base-Base interactions energy: -366.161 where: short stacking energy: -162.743 Base-Backbone interact. energy: -0.704 local terms energy: -200.012943 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -43.436 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: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -437.473167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.473167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.473167 (E_RNA) where: Base-Base interactions energy: -274.033 where: short stacking energy: -137.779 Base-Backbone interact. energy: 1.555 local terms energy: -164.994912 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -390.937739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.937739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.937739 (E_RNA) where: Base-Base interactions energy: -229.097 where: short stacking energy: -109.542 Base-Backbone interact. energy: -1.528 local terms energy: -160.313225 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -18.750 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: 150 Temperature: 1.250000 Total energy: -310.240375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.240375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.240375 (E_RNA) where: Base-Base interactions energy: -159.229 where: short stacking energy: -84.191 Base-Backbone interact. energy: -0.257 local terms energy: -150.755018 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -10.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -231.716807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.716807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.716807 (E_RNA) where: Base-Base interactions energy: -106.858 where: short stacking energy: -59.133 Base-Backbone interact. energy: -0.221 local terms energy: -124.638742 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: 15.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -207.479896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.479896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.479896 (E_RNA) where: Base-Base interactions energy: -82.111 where: short stacking energy: -53.292 Base-Backbone interact. energy: -0.537 local terms energy: -124.832574 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: 1.240 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: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -763.387461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.387461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.387461 (E_RNA) where: Base-Base interactions energy: -519.506 where: short stacking energy: -218.343 Base-Backbone interact. energy: -2.611 local terms energy: -241.270715 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -38.350 tors. eta vs tors. theta energy: -64.110 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: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -697.834159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.834159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.834159 (E_RNA) where: Base-Base interactions energy: -459.523 where: short stacking energy: -211.853 Base-Backbone interact. energy: -1.190 local terms energy: -237.121584 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -52.256 flat angles P-C4'-P energy: -37.707 tors. eta vs tors. theta energy: -61.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -730.030701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.030701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.030701 (E_RNA) where: Base-Base interactions energy: -509.083 where: short stacking energy: -232.043 Base-Backbone interact. energy: 0.526 local terms energy: -221.473864 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -56.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -577.515640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.515640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.515640 (E_RNA) where: Base-Base interactions energy: -372.998 where: short stacking energy: -168.589 Base-Backbone interact. energy: -1.520 local terms energy: -202.997795 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -46.278 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: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -632.319792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.319792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.319792 (E_RNA) where: Base-Base interactions energy: -427.393 where: short stacking energy: -188.951 Base-Backbone interact. energy: -1.077 local terms energy: -203.849310 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -54.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -446.854600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.854600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.854600 (E_RNA) where: Base-Base interactions energy: -274.869 where: short stacking energy: -131.652 Base-Backbone interact. energy: -0.670 local terms energy: -171.315513 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -388.828379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.828379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.828379 (E_RNA) where: Base-Base interactions energy: -227.042 where: short stacking energy: -103.286 Base-Backbone interact. energy: -0.531 local terms energy: -161.255374 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -17.976 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: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -279.783191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.783191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.783191 (E_RNA) where: Base-Base interactions energy: -131.406 where: short stacking energy: -83.302 Base-Backbone interact. energy: 0.683 local terms energy: -149.060139 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: 0.057 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: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -226.108664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.108664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.108664 (E_RNA) where: Base-Base interactions energy: -94.534 where: short stacking energy: -75.387 Base-Backbone interact. energy: -0.122 local terms energy: -131.452968 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -9.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -203.703891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.703891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.703891 (E_RNA) where: Base-Base interactions energy: -69.168 where: short stacking energy: -63.386 Base-Backbone interact. energy: -0.626 local terms energy: -133.910751 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -778.708771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.708771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.708771 (E_RNA) where: Base-Base interactions energy: -526.574 where: short stacking energy: -224.287 Base-Backbone interact. energy: -1.283 local terms energy: -250.851979 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -64.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -692.966555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.966555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.966555 (E_RNA) where: Base-Base interactions energy: -468.592 where: short stacking energy: -205.640 Base-Backbone interact. energy: -1.620 local terms energy: -222.754368 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -48.698 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: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -718.127876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.127876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.127876 (E_RNA) where: Base-Base interactions energy: -491.891 where: short stacking energy: -224.489 Base-Backbone interact. energy: -1.444 local terms energy: -224.792884 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -61.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -595.565564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.565564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.565564 (E_RNA) where: Base-Base interactions energy: -396.648 where: short stacking energy: -173.515 Base-Backbone interact. energy: 0.316 local terms energy: -199.232726 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -621.355774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.355774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.355774 (E_RNA) where: Base-Base interactions energy: -421.163 where: short stacking energy: -189.970 Base-Backbone interact. energy: 1.901 local terms energy: -202.094267 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -51.802 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: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -440.639937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.639937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.639937 (E_RNA) where: Base-Base interactions energy: -259.426 where: short stacking energy: -137.428 Base-Backbone interact. energy: 1.049 local terms energy: -182.262480 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -379.206992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.206992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.206992 (E_RNA) where: Base-Base interactions energy: -222.850 where: short stacking energy: -118.834 Base-Backbone interact. energy: -0.804 local terms energy: -155.552427 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -250.859273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.859273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.859273 (E_RNA) where: Base-Base interactions energy: -105.902 where: short stacking energy: -67.247 Base-Backbone interact. energy: -0.352 local terms energy: -144.604838 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -2.934 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: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -216.838594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.838594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.838594 (E_RNA) where: Base-Base interactions energy: -92.381 where: short stacking energy: -51.713 Base-Backbone interact. energy: 4.078 local terms energy: -128.535532 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -51.454 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: 16.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -205.369538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.369538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.369538 (E_RNA) where: Base-Base interactions energy: -65.828 where: short stacking energy: -65.928 Base-Backbone interact. energy: -0.362 local terms energy: -139.180241 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -3.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -767.843146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.843146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.843146 (E_RNA) where: Base-Base interactions energy: -525.330 where: short stacking energy: -224.097 Base-Backbone interact. energy: -1.727 local terms energy: -240.786017 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -62.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -725.778291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.778291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.778291 (E_RNA) where: Base-Base interactions energy: -492.209 where: short stacking energy: -229.827 Base-Backbone interact. energy: -0.604 local terms energy: -232.964688 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -62.886 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: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -697.637951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.637951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.637951 (E_RNA) where: Base-Base interactions energy: -468.227 where: short stacking energy: -211.001 Base-Backbone interact. energy: -1.079 local terms energy: -228.331916 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -60.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -628.326312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.326312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.326312 (E_RNA) where: Base-Base interactions energy: -398.401 where: short stacking energy: -187.856 Base-Backbone interact. energy: -1.739 local terms energy: -228.186024 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -597.489397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.489397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.489397 (E_RNA) where: Base-Base interactions energy: -392.222 where: short stacking energy: -176.644 Base-Backbone interact. energy: -1.192 local terms energy: -204.075393 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -411.685285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.685285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.685285 (E_RNA) where: Base-Base interactions energy: -253.706 where: short stacking energy: -121.481 Base-Backbone interact. energy: -0.926 local terms energy: -157.053669 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -19.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -395.688483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.688483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.688483 (E_RNA) where: Base-Base interactions energy: -234.922 where: short stacking energy: -128.257 Base-Backbone interact. energy: -1.817 local terms energy: -158.949234 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -20.928 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: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -261.750406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.750406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.750406 (E_RNA) where: Base-Base interactions energy: -119.843 where: short stacking energy: -91.113 Base-Backbone interact. energy: -0.739 local terms energy: -141.168261 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -12.365 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: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -262.465726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.465726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.465726 (E_RNA) where: Base-Base interactions energy: -128.948 where: short stacking energy: -96.276 Base-Backbone interact. energy: 0.955 local terms energy: -134.472729 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -12.302 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: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -189.918630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.918630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.918630 (E_RNA) where: Base-Base interactions energy: -61.595 where: short stacking energy: -58.727 Base-Backbone interact. energy: 1.353 local terms energy: -129.675926 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -2.458 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: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -770.992985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.992985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.992985 (E_RNA) where: Base-Base interactions energy: -524.910 where: short stacking energy: -221.589 Base-Backbone interact. energy: 0.178 local terms energy: -246.261155 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -43.104 tors. eta vs tors. theta energy: -62.293 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: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -739.364918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.364918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.364918 (E_RNA) where: Base-Base interactions energy: -501.801 where: short stacking energy: -236.165 Base-Backbone interact. energy: 1.617 local terms energy: -239.181027 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -67.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -664.504296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.504296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.504296 (E_RNA) where: Base-Base interactions energy: -451.219 where: short stacking energy: -195.035 Base-Backbone interact. energy: 0.743 local terms energy: -214.028280 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -52.006 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -56.453 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: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -659.684516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.684516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.684516 (E_RNA) where: Base-Base interactions energy: -457.827 where: short stacking energy: -193.214 Base-Backbone interact. energy: 0.697 local terms energy: -202.554057 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -49.084 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: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -554.731725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.731725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.731725 (E_RNA) where: Base-Base interactions energy: -352.811 where: short stacking energy: -180.099 Base-Backbone interact. energy: -1.410 local terms energy: -200.511648 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -431.439343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.439343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.439343 (E_RNA) where: Base-Base interactions energy: -256.217 where: short stacking energy: -115.564 Base-Backbone interact. energy: -0.727 local terms energy: -174.494727 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -28.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -380.197202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.197202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.197202 (E_RNA) where: Base-Base interactions energy: -231.519 where: short stacking energy: -126.798 Base-Backbone interact. energy: -3.432 local terms energy: -145.246417 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -267.217652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.217652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.217652 (E_RNA) where: Base-Base interactions energy: -126.113 where: short stacking energy: -74.493 Base-Backbone interact. energy: -0.708 local terms energy: -140.396835 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -3.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -211.273016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.273016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.273016 (E_RNA) where: Base-Base interactions energy: -90.430 where: short stacking energy: -75.279 Base-Backbone interact. energy: -0.318 local terms energy: -120.524541 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: 1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -196.777219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.777219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.777219 (E_RNA) where: Base-Base interactions energy: -79.794 where: short stacking energy: -51.524 Base-Backbone interact. energy: -1.067 local terms energy: -115.916311 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -12.494 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: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -782.209316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.209316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.209316 (E_RNA) where: Base-Base interactions energy: -538.203 where: short stacking energy: -234.431 Base-Backbone interact. energy: -1.882 local terms energy: -242.124384 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -69.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -747.232205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.232205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.232205 (E_RNA) where: Base-Base interactions energy: -512.877 where: short stacking energy: -239.308 Base-Backbone interact. energy: -0.825 local terms energy: -233.530259 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -65.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -678.872104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.872104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.872104 (E_RNA) where: Base-Base interactions energy: -456.980 where: short stacking energy: -203.356 Base-Backbone interact. energy: -0.742 local terms energy: -221.150959 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -53.818 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: 155 Temperature: 1.050000 Total energy: -636.121368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.121368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.121368 (E_RNA) where: Base-Base interactions energy: -434.535 where: short stacking energy: -186.619 Base-Backbone interact. energy: 0.922 local terms energy: -202.508416 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -559.769564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.769564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.769564 (E_RNA) where: Base-Base interactions energy: -370.670 where: short stacking energy: -161.821 Base-Backbone interact. energy: 1.198 local terms energy: -190.297777 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -452.529058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.529058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.529058 (E_RNA) where: Base-Base interactions energy: -276.542 where: short stacking energy: -124.068 Base-Backbone interact. energy: -0.961 local terms energy: -175.026657 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -24.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -376.121713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.121713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.121713 (E_RNA) where: Base-Base interactions energy: -203.688 where: short stacking energy: -101.425 Base-Backbone interact. energy: -3.166 local terms energy: -169.267586 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -26.319 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: 155 Temperature: 1.250000 Total energy: -247.295487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.295487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.295487 (E_RNA) where: Base-Base interactions energy: -108.597 where: short stacking energy: -66.611 Base-Backbone interact. energy: -0.892 local terms energy: -137.806149 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: 0.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -259.337247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.337247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.337247 (E_RNA) where: Base-Base interactions energy: -120.454 where: short stacking energy: -91.264 Base-Backbone interact. energy: -0.362 local terms energy: -138.521040 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -11.432 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: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -222.365222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.365222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.365222 (E_RNA) where: Base-Base interactions energy: -96.351 where: short stacking energy: -73.276 Base-Backbone interact. energy: 1.812 local terms energy: -127.826184 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -2.873 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: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -780.400606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.400606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.400606 (E_RNA) where: Base-Base interactions energy: -531.221 where: short stacking energy: -237.645 Base-Backbone interact. energy: -0.714 local terms energy: -248.466041 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -49.356 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -69.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -756.686241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.686241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.686241 (E_RNA) where: Base-Base interactions energy: -522.398 where: short stacking energy: -233.447 Base-Backbone interact. energy: -0.754 local terms energy: -233.534112 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -63.692 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: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -696.187799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.187799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.187799 (E_RNA) where: Base-Base interactions energy: -484.653 where: short stacking energy: -201.840 Base-Backbone interact. energy: 0.384 local terms energy: -211.918404 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -59.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -635.187238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.187238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.187238 (E_RNA) where: Base-Base interactions energy: -421.929 where: short stacking energy: -179.876 Base-Backbone interact. energy: 0.140 local terms energy: -213.398622 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -54.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -570.154573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.154573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.154573 (E_RNA) where: Base-Base interactions energy: -371.727 where: short stacking energy: -170.086 Base-Backbone interact. energy: -1.682 local terms energy: -196.744983 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -50.997 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: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -418.403981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.403981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.403981 (E_RNA) where: Base-Base interactions energy: -247.631 where: short stacking energy: -119.613 Base-Backbone interact. energy: -0.262 local terms energy: -170.511350 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -29.836 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: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -351.455981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.455981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.455981 (E_RNA) where: Base-Base interactions energy: -204.744 where: short stacking energy: -115.177 Base-Backbone interact. energy: -0.267 local terms energy: -146.445308 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -20.588 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: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -278.288313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.288313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.288313 (E_RNA) where: Base-Base interactions energy: -128.892 where: short stacking energy: -86.957 Base-Backbone interact. energy: 0.115 local terms energy: -149.511520 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -43.603 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -10.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -247.499321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.499321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.499321 (E_RNA) where: Base-Base interactions energy: -108.948 where: short stacking energy: -88.011 Base-Backbone interact. energy: -0.571 local terms energy: -137.980411 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -7.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -204.138820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.138820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.138820 (E_RNA) where: Base-Base interactions energy: -67.324 where: short stacking energy: -61.991 Base-Backbone interact. energy: -0.033 local terms energy: -136.782058 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: 8.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -766.313857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.313857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.313857 (E_RNA) where: Base-Base interactions energy: -517.778 where: short stacking energy: -223.443 Base-Backbone interact. energy: -0.647 local terms energy: -247.888583 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -56.274 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -62.480 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: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -743.078065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.078065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.078065 (E_RNA) where: Base-Base interactions energy: -504.090 where: short stacking energy: -238.059 Base-Backbone interact. energy: -0.806 local terms energy: -238.181941 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -65.456 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: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -696.860248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.860248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.860248 (E_RNA) where: Base-Base interactions energy: -470.641 where: short stacking energy: -213.757 Base-Backbone interact. energy: -4.006 local terms energy: -222.212913 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -60.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -648.482717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.482717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.482717 (E_RNA) where: Base-Base interactions energy: -421.268 where: short stacking energy: -185.253 Base-Backbone interact. energy: -0.165 local terms energy: -227.050052 where: bonds (distance) C4'-P energy: -49.970 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -52.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -553.637943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.637943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.637943 (E_RNA) where: Base-Base interactions energy: -353.195 where: short stacking energy: -168.957 Base-Backbone interact. energy: 1.227 local terms energy: -201.669922 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -380.243390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.243390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.243390 (E_RNA) where: Base-Base interactions energy: -207.094 where: short stacking energy: -123.891 Base-Backbone interact. energy: -0.687 local terms energy: -172.462106 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -430.280269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.280269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.280269 (E_RNA) where: Base-Base interactions energy: -256.066 where: short stacking energy: -128.137 Base-Backbone interact. energy: -1.270 local terms energy: -172.943497 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -24.331 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: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -277.467893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.467893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.467893 (E_RNA) where: Base-Base interactions energy: -148.056 where: short stacking energy: -98.385 Base-Backbone interact. energy: 2.761 local terms energy: -132.172545 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: 2.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -263.365745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.365745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.365745 (E_RNA) where: Base-Base interactions energy: -115.997 where: short stacking energy: -66.807 Base-Backbone interact. energy: -0.147 local terms energy: -147.221948 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -8.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -203.418712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.418712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.418712 (E_RNA) where: Base-Base interactions energy: -72.983 where: short stacking energy: -59.985 Base-Backbone interact. energy: 1.092 local terms energy: -131.527506 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: 2.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -775.535223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.535223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.535223 (E_RNA) where: Base-Base interactions energy: -531.270 where: short stacking energy: -235.059 Base-Backbone interact. energy: -1.139 local terms energy: -243.126036 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -58.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -743.650202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.650202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.650202 (E_RNA) where: Base-Base interactions energy: -509.139 where: short stacking energy: -233.375 Base-Backbone interact. energy: 0.147 local terms energy: -234.658245 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -70.876 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: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -696.439781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.439781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.439781 (E_RNA) where: Base-Base interactions energy: -473.860 where: short stacking energy: -210.533 Base-Backbone interact. energy: -0.470 local terms energy: -222.109629 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -54.577 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -57.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -672.615688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.615688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.615688 (E_RNA) where: Base-Base interactions energy: -434.494 where: short stacking energy: -213.020 Base-Backbone interact. energy: -0.937 local terms energy: -237.184731 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -68.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -588.121068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.121068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.121068 (E_RNA) where: Base-Base interactions energy: -395.114 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.391 local terms energy: -192.616280 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -42.737 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: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -408.306114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.306114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.306114 (E_RNA) where: Base-Base interactions energy: -228.507 where: short stacking energy: -131.073 Base-Backbone interact. energy: -0.812 local terms energy: -178.987492 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -29.281 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: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -431.320641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.320641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.320641 (E_RNA) where: Base-Base interactions energy: -258.897 where: short stacking energy: -130.088 Base-Backbone interact. energy: -0.624 local terms energy: -171.800149 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -23.427 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: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -304.879470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.879470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.879470 (E_RNA) where: Base-Base interactions energy: -158.535 where: short stacking energy: -81.406 Base-Backbone interact. energy: 0.124 local terms energy: -146.468657 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -11.218 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: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -205.527391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.527391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.527391 (E_RNA) where: Base-Base interactions energy: -82.768 where: short stacking energy: -75.648 Base-Backbone interact. energy: 1.735 local terms energy: -124.494354 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -1.026 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: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -196.593936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.593936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.593936 (E_RNA) where: Base-Base interactions energy: -73.366 where: short stacking energy: -65.891 Base-Backbone interact. energy: 3.030 local terms energy: -126.257832 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: 3.935 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: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -764.960781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.960781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.960781 (E_RNA) where: Base-Base interactions energy: -534.236 where: short stacking energy: -225.645 Base-Backbone interact. energy: -1.435 local terms energy: -229.289655 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -61.252 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: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -737.059925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.059925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.059925 (E_RNA) where: Base-Base interactions energy: -503.330 where: short stacking energy: -215.398 Base-Backbone interact. energy: -1.494 local terms energy: -232.235895 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -59.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -708.287385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.287385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.287385 (E_RNA) where: Base-Base interactions energy: -484.596 where: short stacking energy: -209.276 Base-Backbone interact. energy: -2.440 local terms energy: -221.251537 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -56.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -663.044449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.044449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.044449 (E_RNA) where: Base-Base interactions energy: -438.328 where: short stacking energy: -192.497 Base-Backbone interact. energy: -1.092 local terms energy: -223.624628 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -62.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -596.599793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.599793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.599793 (E_RNA) where: Base-Base interactions energy: -390.380 where: short stacking energy: -191.317 Base-Backbone interact. energy: -0.771 local terms energy: -205.448148 where: bonds (distance) C4'-P energy: -45.038 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -511.399913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.399913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.399913 (E_RNA) where: Base-Base interactions energy: -318.230 where: short stacking energy: -146.125 Base-Backbone interact. energy: -1.686 local terms energy: -191.484173 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -29.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -383.175107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.175107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.175107 (E_RNA) where: Base-Base interactions energy: -228.863 where: short stacking energy: -126.348 Base-Backbone interact. energy: 2.993 local terms energy: -157.305639 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -25.166 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: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -301.621030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.621030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.621030 (E_RNA) where: Base-Base interactions energy: -154.600 where: short stacking energy: -91.581 Base-Backbone interact. energy: -0.311 local terms energy: -146.710221 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -25.500 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: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -210.217189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.217189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.217189 (E_RNA) where: Base-Base interactions energy: -73.964 where: short stacking energy: -59.252 Base-Backbone interact. energy: -1.786 local terms energy: -134.466969 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: 2.600 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: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -213.958875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.958875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.958875 (E_RNA) where: Base-Base interactions energy: -64.689 where: short stacking energy: -55.945 Base-Backbone interact. energy: 2.535 local terms energy: -151.804111 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -2.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -777.613859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.613859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.613859 (E_RNA) where: Base-Base interactions energy: -533.992 where: short stacking energy: -234.139 Base-Backbone interact. energy: -0.669 local terms energy: -242.953138 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -49.386 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -73.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -754.466289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.466289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.466289 (E_RNA) where: Base-Base interactions energy: -535.572 where: short stacking energy: -228.506 Base-Backbone interact. energy: -0.996 local terms energy: -217.898156 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -61.438 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: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -698.946078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.946078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.946078 (E_RNA) where: Base-Base interactions energy: -472.283 where: short stacking energy: -211.228 Base-Backbone interact. energy: -3.271 local terms energy: -223.391717 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -53.240 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -47.531 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: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -643.343582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.343582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.343582 (E_RNA) where: Base-Base interactions energy: -424.983 where: short stacking energy: -171.228 Base-Backbone interact. energy: -1.823 local terms energy: -216.537220 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -28.750 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: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -583.848223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.848223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.848223 (E_RNA) where: Base-Base interactions energy: -376.409 where: short stacking energy: -182.479 Base-Backbone interact. energy: -0.940 local terms energy: -206.498737 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -43.828 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: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -510.510198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.510198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.510198 (E_RNA) where: Base-Base interactions energy: -332.108 where: short stacking energy: -152.262 Base-Backbone interact. energy: -0.410 local terms energy: -177.991407 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -31.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -355.709504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.709504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.709504 (E_RNA) where: Base-Base interactions energy: -198.874 where: short stacking energy: -108.930 Base-Backbone interact. energy: -1.073 local terms energy: -155.761908 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -22.030 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: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -286.182574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.182574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.182574 (E_RNA) where: Base-Base interactions energy: -125.472 where: short stacking energy: -93.084 Base-Backbone interact. energy: -1.336 local terms energy: -159.374989 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -17.422 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: 160 Temperature: 1.300000 Total energy: -217.080434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.080434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.080434 (E_RNA) where: Base-Base interactions energy: -84.819 where: short stacking energy: -67.157 Base-Backbone interact. energy: -1.498 local terms energy: -130.763092 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: 3.933 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: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -193.798706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.798706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.798706 (E_RNA) where: Base-Base interactions energy: -75.154 where: short stacking energy: -55.861 Base-Backbone interact. energy: -0.126 local terms energy: -118.518642 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: 7.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -777.143589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.143589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.143589 (E_RNA) where: Base-Base interactions energy: -525.622 where: short stacking energy: -235.253 Base-Backbone interact. energy: -1.666 local terms energy: -249.855828 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -57.455 flat angles P-C4'-P energy: -39.846 tors. eta vs tors. theta energy: -66.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -746.156970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.156970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.156970 (E_RNA) where: Base-Base interactions energy: -525.493 where: short stacking energy: -219.566 Base-Backbone interact. energy: -0.418 local terms energy: -220.246334 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -50.140 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -59.171 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: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -673.784747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.784747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.784747 (E_RNA) where: Base-Base interactions energy: -444.973 where: short stacking energy: -204.929 Base-Backbone interact. energy: -0.344 local terms energy: -228.467983 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -55.588 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -59.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -630.492608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.492608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.492608 (E_RNA) where: Base-Base interactions energy: -415.591 where: short stacking energy: -198.061 Base-Backbone interact. energy: -0.799 local terms energy: -214.103180 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -29.272 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: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -612.243394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.243394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.243394 (E_RNA) where: Base-Base interactions energy: -414.863 where: short stacking energy: -189.907 Base-Backbone interact. energy: -0.755 local terms energy: -196.624622 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -27.089 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: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -417.898557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.898557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.898557 (E_RNA) where: Base-Base interactions energy: -251.125 where: short stacking energy: -108.817 Base-Backbone interact. energy: 4.008 local terms energy: -170.781967 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -22.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -422.859788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.859788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.859788 (E_RNA) where: Base-Base interactions energy: -249.358 where: short stacking energy: -136.602 Base-Backbone interact. energy: 4.296 local terms energy: -177.797459 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -24.165 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: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -230.053435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.053435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.053435 (E_RNA) where: Base-Base interactions energy: -99.179 where: short stacking energy: -72.915 Base-Backbone interact. energy: -2.674 local terms energy: -128.200472 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: 12.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -215.795519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.795519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.795519 (E_RNA) where: Base-Base interactions energy: -93.361 where: short stacking energy: -53.328 Base-Backbone interact. energy: -2.268 local terms energy: -120.166825 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: 11.279 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: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -194.190520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.190520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.190520 (E_RNA) where: Base-Base interactions energy: -76.180 where: short stacking energy: -59.372 Base-Backbone interact. energy: -0.071 local terms energy: -117.939348 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -2.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -760.954616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.954616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.954616 (E_RNA) where: Base-Base interactions energy: -513.444 where: short stacking energy: -215.016 Base-Backbone interact. energy: -1.281 local terms energy: -246.229938 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -58.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -743.452538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.452538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.452538 (E_RNA) where: Base-Base interactions energy: -500.923 where: short stacking energy: -215.777 Base-Backbone interact. energy: -0.574 local terms energy: -241.956026 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -62.713 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: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -699.462602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.462602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.462602 (E_RNA) where: Base-Base interactions energy: -480.575 where: short stacking energy: -191.913 Base-Backbone interact. energy: -1.077 local terms energy: -217.810273 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -53.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -609.065956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.065956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.065956 (E_RNA) where: Base-Base interactions energy: -413.707 where: short stacking energy: -176.892 Base-Backbone interact. energy: -0.666 local terms energy: -194.692279 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -46.371 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: 162 Temperature: 1.100000 Total energy: -607.084723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.084723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.084723 (E_RNA) where: Base-Base interactions energy: -399.583 where: short stacking energy: -191.105 Base-Backbone interact. energy: -0.121 local terms energy: -207.380788 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -47.770 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -439.869121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.869121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.869121 (E_RNA) where: Base-Base interactions energy: -276.167 where: short stacking energy: -147.709 Base-Backbone interact. energy: -1.290 local terms energy: -162.411940 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -430.642834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.642834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.642834 (E_RNA) where: Base-Base interactions energy: -261.080 where: short stacking energy: -120.741 Base-Backbone interact. energy: -1.283 local terms energy: -168.280682 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -21.787 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: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -277.442517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.442517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.442517 (E_RNA) where: Base-Base interactions energy: -131.028 where: short stacking energy: -89.410 Base-Backbone interact. energy: 3.397 local terms energy: -149.811428 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -12.196 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: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -203.163321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.163321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.163321 (E_RNA) where: Base-Base interactions energy: -73.827 where: short stacking energy: -63.394 Base-Backbone interact. energy: -0.616 local terms energy: -128.720060 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: 5.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -202.962362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.962362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.962362 (E_RNA) where: Base-Base interactions energy: -79.505 where: short stacking energy: -55.013 Base-Backbone interact. energy: 0.791 local terms energy: -124.248613 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -5.366 tors. eta vs tors. theta energy: 4.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -754.464273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.464273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.464273 (E_RNA) where: Base-Base interactions energy: -513.830 where: short stacking energy: -219.405 Base-Backbone interact. energy: -0.763 local terms energy: -239.871746 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -53.813 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -63.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -738.244857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.244857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.244857 (E_RNA) where: Base-Base interactions energy: -504.241 where: short stacking energy: -235.599 Base-Backbone interact. energy: -1.845 local terms energy: -232.159136 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -62.725 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: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -690.946579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.946579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.946579 (E_RNA) where: Base-Base interactions energy: -468.957 where: short stacking energy: -195.735 Base-Backbone interact. energy: -1.163 local terms energy: -220.825742 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -32.657 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: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -663.519246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.519246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.519246 (E_RNA) where: Base-Base interactions energy: -450.842 where: short stacking energy: -215.070 Base-Backbone interact. energy: -0.763 local terms energy: -211.914210 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -56.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -609.011236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.011236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.011236 (E_RNA) where: Base-Base interactions energy: -411.413 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.883 local terms energy: -196.714926 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -500.647281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.647281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.647281 (E_RNA) where: Base-Base interactions energy: -331.581 where: short stacking energy: -127.990 Base-Backbone interact. energy: -0.544 local terms energy: -168.523250 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -512.233672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.233672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.233672 (E_RNA) where: Base-Base interactions energy: -340.527 where: short stacking energy: -146.785 Base-Backbone interact. energy: -0.468 local terms energy: -171.238118 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -33.621 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: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -267.201484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.201484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.201484 (E_RNA) where: Base-Base interactions energy: -123.753 where: short stacking energy: -82.566 Base-Backbone interact. energy: 0.537 local terms energy: -143.984716 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -7.600 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: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -223.580316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.580316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.580316 (E_RNA) where: Base-Base interactions energy: -101.216 where: short stacking energy: -77.822 Base-Backbone interact. energy: -1.328 local terms energy: -121.036352 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -5.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -192.910910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.910910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.910910 (E_RNA) where: Base-Base interactions energy: -60.522 where: short stacking energy: -59.126 Base-Backbone interact. energy: -0.034 local terms energy: -132.354983 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: 3.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -760.004672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.004672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.004672 (E_RNA) where: Base-Base interactions energy: -526.502 where: short stacking energy: -213.375 Base-Backbone interact. energy: 0.296 local terms energy: -233.798926 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -54.400 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -56.787 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: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -731.045201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.045201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.045201 (E_RNA) where: Base-Base interactions energy: -489.063 where: short stacking energy: -210.698 Base-Backbone interact. energy: -1.151 local terms energy: -240.830372 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -66.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -688.410887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.410887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.410887 (E_RNA) where: Base-Base interactions energy: -469.476 where: short stacking energy: -197.174 Base-Backbone interact. energy: -1.823 local terms energy: -217.111126 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -58.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -669.704329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.704329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.704329 (E_RNA) where: Base-Base interactions energy: -440.869 where: short stacking energy: -202.398 Base-Backbone interact. energy: -0.497 local terms energy: -228.338328 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -59.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -625.158822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.158822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.158822 (E_RNA) where: Base-Base interactions energy: -419.938 where: short stacking energy: -184.378 Base-Backbone interact. energy: -0.330 local terms energy: -204.889935 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -51.363 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: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -474.565712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.565712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.565712 (E_RNA) where: Base-Base interactions energy: -301.641 where: short stacking energy: -148.377 Base-Backbone interact. energy: 0.678 local terms energy: -173.602142 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -429.931927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.931927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.931927 (E_RNA) where: Base-Base interactions energy: -282.600 where: short stacking energy: -122.082 Base-Backbone interact. energy: -0.910 local terms energy: -146.422505 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -23.150 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: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -266.532083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.532083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.532083 (E_RNA) where: Base-Base interactions energy: -132.415 where: short stacking energy: -86.163 Base-Backbone interact. energy: -0.816 local terms energy: -133.300635 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -262.018440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.018440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.018440 (E_RNA) where: Base-Base interactions energy: -132.605 where: short stacking energy: -87.691 Base-Backbone interact. energy: 4.245 local terms energy: -133.658555 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -6.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -228.828073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.828073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.828073 (E_RNA) where: Base-Base interactions energy: -85.714 where: short stacking energy: -74.913 Base-Backbone interact. energy: 0.553 local terms energy: -143.667550 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: 0.136 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: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -772.267099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.267099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.267099 (E_RNA) where: Base-Base interactions energy: -516.488 where: short stacking energy: -228.633 Base-Backbone interact. energy: -2.316 local terms energy: -253.463522 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -57.586 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -62.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -734.329682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.329682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.329682 (E_RNA) where: Base-Base interactions energy: -514.444 where: short stacking energy: -211.703 Base-Backbone interact. energy: -0.764 local terms energy: -219.121133 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -55.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -681.302416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.302416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.302416 (E_RNA) where: Base-Base interactions energy: -468.081 where: short stacking energy: -199.657 Base-Backbone interact. energy: -1.970 local terms energy: -211.251202 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -55.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -666.411834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.411834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.411834 (E_RNA) where: Base-Base interactions energy: -453.973 where: short stacking energy: -211.032 Base-Backbone interact. energy: -1.559 local terms energy: -210.879548 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -53.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -660.687273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.687273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.687273 (E_RNA) where: Base-Base interactions energy: -427.047 where: short stacking energy: -190.432 Base-Backbone interact. energy: 0.506 local terms energy: -234.146389 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -60.382 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: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -520.456899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.456899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.456899 (E_RNA) where: Base-Base interactions energy: -326.464 where: short stacking energy: -142.198 Base-Backbone interact. energy: -1.817 local terms energy: -192.175138 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -40.365 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: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -426.671899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.671899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.671899 (E_RNA) where: Base-Base interactions energy: -262.860 where: short stacking energy: -136.136 Base-Backbone interact. energy: -1.055 local terms energy: -162.756656 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -23.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -317.983855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.983855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.983855 (E_RNA) where: Base-Base interactions energy: -167.731 where: short stacking energy: -101.107 Base-Backbone interact. energy: 0.496 local terms energy: -150.748425 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -16.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -266.785389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.785389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.785389 (E_RNA) where: Base-Base interactions energy: -117.178 where: short stacking energy: -75.111 Base-Backbone interact. energy: -0.622 local terms energy: -148.985650 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: 0.559 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: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -222.034387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.034387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.034387 (E_RNA) where: Base-Base interactions energy: -82.753 where: short stacking energy: -73.046 Base-Backbone interact. energy: 0.557 local terms energy: -139.839028 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -0.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -748.011578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.011578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.011578 (E_RNA) where: Base-Base interactions energy: -519.828 where: short stacking energy: -222.153 Base-Backbone interact. energy: -1.806 local terms energy: -226.377627 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -60.370 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: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -764.233655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.233655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.233655 (E_RNA) where: Base-Base interactions energy: -521.435 where: short stacking energy: -216.308 Base-Backbone interact. energy: -2.729 local terms energy: -240.069342 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -58.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -682.071446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.071446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.071446 (E_RNA) where: Base-Base interactions energy: -467.153 where: short stacking energy: -196.575 Base-Backbone interact. energy: -0.717 local terms energy: -214.200952 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -690.693340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.693340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.693340 (E_RNA) where: Base-Base interactions energy: -467.384 where: short stacking energy: -207.362 Base-Backbone interact. energy: 0.048 local terms energy: -223.357706 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -57.811 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: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -612.550091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.550091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.550091 (E_RNA) where: Base-Base interactions energy: -424.497 where: short stacking energy: -191.324 Base-Backbone interact. energy: -1.437 local terms energy: -186.616233 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -462.791710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.791710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.791710 (E_RNA) where: Base-Base interactions energy: -292.185 where: short stacking energy: -134.210 Base-Backbone interact. energy: 0.096 local terms energy: -170.702048 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -25.971 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: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -349.093071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.093071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.093071 (E_RNA) where: Base-Base interactions energy: -191.936 where: short stacking energy: -98.317 Base-Backbone interact. energy: 2.930 local terms energy: -160.086931 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -7.037 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: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -385.639017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.639017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.639017 (E_RNA) where: Base-Base interactions energy: -233.729 where: short stacking energy: -116.009 Base-Backbone interact. energy: 1.854 local terms energy: -153.763718 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -20.562 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: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -223.977515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.977515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.977515 (E_RNA) where: Base-Base interactions energy: -87.576 where: short stacking energy: -81.694 Base-Backbone interact. energy: -0.735 local terms energy: -135.666581 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -10.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -233.718498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.718498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.718498 (E_RNA) where: Base-Base interactions energy: -89.072 where: short stacking energy: -85.060 Base-Backbone interact. energy: 1.040 local terms energy: -145.686875 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -12.035 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: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -783.563086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.563086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.563086 (E_RNA) where: Base-Base interactions energy: -529.492 where: short stacking energy: -223.508 Base-Backbone interact. energy: -1.951 local terms energy: -252.119580 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -64.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -770.535377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.535377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.535377 (E_RNA) where: Base-Base interactions energy: -531.135 where: short stacking energy: -237.142 Base-Backbone interact. energy: -2.014 local terms energy: -237.386509 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -68.359 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: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -687.299948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.299948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.299948 (E_RNA) where: Base-Base interactions energy: -473.541 where: short stacking energy: -193.371 Base-Backbone interact. energy: -1.087 local terms energy: -212.672114 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -51.722 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: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -661.923272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.923272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.923272 (E_RNA) where: Base-Base interactions energy: -446.759 where: short stacking energy: -196.823 Base-Backbone interact. energy: -1.129 local terms energy: -214.035526 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -52.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -614.104566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.104566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.104566 (E_RNA) where: Base-Base interactions energy: -395.625 where: short stacking energy: -173.637 Base-Backbone interact. energy: -0.127 local terms energy: -218.352834 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -49.050 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -54.410 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: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -457.263290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.263290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.263290 (E_RNA) where: Base-Base interactions energy: -284.864 where: short stacking energy: -127.439 Base-Backbone interact. energy: -1.211 local terms energy: -171.188359 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -21.371 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: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -344.249837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.249837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.249837 (E_RNA) where: Base-Base interactions energy: -211.607 where: short stacking energy: -119.022 Base-Backbone interact. energy: 0.510 local terms energy: -133.152903 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -371.915244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.915244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.915244 (E_RNA) where: Base-Base interactions energy: -207.710 where: short stacking energy: -109.018 Base-Backbone interact. energy: -1.292 local terms energy: -162.912709 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -20.858 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: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -253.694908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.694908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.694908 (E_RNA) where: Base-Base interactions energy: -115.622 where: short stacking energy: -78.337 Base-Backbone interact. energy: -0.115 local terms energy: -137.958605 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -7.499 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: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -192.976136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.976136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.976136 (E_RNA) where: Base-Base interactions energy: -73.219 where: short stacking energy: -65.711 Base-Backbone interact. energy: -0.527 local terms energy: -119.229284 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: 1.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -776.412339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.412339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.412339 (E_RNA) where: Base-Base interactions energy: -531.414 where: short stacking energy: -248.319 Base-Backbone interact. energy: 0.596 local terms energy: -245.593973 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -69.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -762.648300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.648300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.648300 (E_RNA) where: Base-Base interactions energy: -537.387 where: short stacking energy: -237.110 Base-Backbone interact. energy: 0.035 local terms energy: -225.296948 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -59.671 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: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -689.909530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.909530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.909530 (E_RNA) where: Base-Base interactions energy: -462.801 where: short stacking energy: -191.518 Base-Backbone interact. energy: -2.395 local terms energy: -224.713425 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -58.874 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: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -667.959434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.959434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.959434 (E_RNA) where: Base-Base interactions energy: -446.911 where: short stacking energy: -196.803 Base-Backbone interact. energy: -1.031 local terms energy: -220.017999 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -52.672 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -56.072 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: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -609.351434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.351434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.351434 (E_RNA) where: Base-Base interactions energy: -420.179 where: short stacking energy: -180.716 Base-Backbone interact. energy: 0.664 local terms energy: -189.836471 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -51.684 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: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -451.757155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.757155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.757155 (E_RNA) where: Base-Base interactions energy: -283.253 where: short stacking energy: -136.273 Base-Backbone interact. energy: -1.275 local terms energy: -167.229378 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -336.989744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.989744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.989744 (E_RNA) where: Base-Base interactions energy: -172.284 where: short stacking energy: -106.205 Base-Backbone interact. energy: -2.632 local terms energy: -162.074351 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -406.104721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.104721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.104721 (E_RNA) where: Base-Base interactions energy: -245.965 where: short stacking energy: -116.701 Base-Backbone interact. energy: 2.207 local terms energy: -162.346147 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -14.999 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: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -220.573132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.573132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.573132 (E_RNA) where: Base-Base interactions energy: -80.630 where: short stacking energy: -67.054 Base-Backbone interact. energy: -0.984 local terms energy: -138.959074 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -4.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -244.892927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.892927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.892927 (E_RNA) where: Base-Base interactions energy: -107.658 where: short stacking energy: -71.260 Base-Backbone interact. energy: -1.028 local terms energy: -136.207010 where: bonds (distance) C4'-P energy: -48.616 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -5.644 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: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -779.925157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.925157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.925157 (E_RNA) where: Base-Base interactions energy: -537.077 where: short stacking energy: -238.352 Base-Backbone interact. energy: -1.919 local terms energy: -240.928686 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -53.084 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -64.787 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: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -760.042481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.042481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.042481 (E_RNA) where: Base-Base interactions energy: -523.787 where: short stacking energy: -229.940 Base-Backbone interact. energy: 0.269 local terms energy: -236.524321 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -53.425 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -62.349 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: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -674.444226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.444226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.444226 (E_RNA) where: Base-Base interactions energy: -455.384 where: short stacking energy: -198.553 Base-Backbone interact. energy: -0.116 local terms energy: -218.943295 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -60.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -643.609855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.609855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.609855 (E_RNA) where: Base-Base interactions energy: -435.073 where: short stacking energy: -185.068 Base-Backbone interact. energy: 0.501 local terms energy: -209.037060 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -51.138 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: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -617.787632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.787632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.787632 (E_RNA) where: Base-Base interactions energy: -422.298 where: short stacking energy: -184.017 Base-Backbone interact. energy: -1.208 local terms energy: -194.281161 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -50.800 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: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -496.147330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.147330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.147330 (E_RNA) where: Base-Base interactions energy: -299.235 where: short stacking energy: -146.986 Base-Backbone interact. energy: 0.629 local terms energy: -197.541633 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -42.041 tors. eta vs tors. theta energy: -30.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -309.838614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.838614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.838614 (E_RNA) where: Base-Base interactions energy: -156.122 where: short stacking energy: -108.632 Base-Backbone interact. energy: 0.704 local terms energy: -154.420457 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -23.793 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: 169 Temperature: 1.250000 Total energy: -360.678858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.678858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.678858 (E_RNA) where: Base-Base interactions energy: -206.021 where: short stacking energy: -106.325 Base-Backbone interact. energy: -0.850 local terms energy: -153.807328 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -15.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -230.034160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.034160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.034160 (E_RNA) where: Base-Base interactions energy: -101.241 where: short stacking energy: -82.520 Base-Backbone interact. energy: -0.325 local terms energy: -128.467402 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -6.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -187.840968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.840968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.840968 (E_RNA) where: Base-Base interactions energy: -73.654 where: short stacking energy: -56.766 Base-Backbone interact. energy: 1.255 local terms energy: -115.442039 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: 14.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -759.396237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.396237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.396237 (E_RNA) where: Base-Base interactions energy: -525.647 where: short stacking energy: -232.369 Base-Backbone interact. energy: -1.664 local terms energy: -232.084887 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -60.923 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: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -758.762427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.762427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.762427 (E_RNA) where: Base-Base interactions energy: -533.403 where: short stacking energy: -233.101 Base-Backbone interact. energy: -1.033 local terms energy: -224.326662 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -60.662 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: 170 Temperature: 1.000000 Total energy: -679.277249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.277249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.277249 (E_RNA) where: Base-Base interactions energy: -460.518 where: short stacking energy: -204.461 Base-Backbone interact. energy: -1.367 local terms energy: -217.392907 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -30.776 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: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -673.906233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.906233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.906233 (E_RNA) where: Base-Base interactions energy: -461.731 where: short stacking energy: -201.271 Base-Backbone interact. energy: -1.237 local terms energy: -210.938436 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -41.191 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -56.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -604.855433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.855433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.855433 (E_RNA) where: Base-Base interactions energy: -391.009 where: short stacking energy: -178.480 Base-Backbone interact. energy: -0.233 local terms energy: -213.612733 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -521.964199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.964199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.964199 (E_RNA) where: Base-Base interactions energy: -347.687 where: short stacking energy: -147.388 Base-Backbone interact. energy: 0.315 local terms energy: -174.592630 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -377.470850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.470850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.470850 (E_RNA) where: Base-Base interactions energy: -219.351 where: short stacking energy: -113.123 Base-Backbone interact. energy: 0.063 local terms energy: -158.182817 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -19.788 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: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -312.114017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.114017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.114017 (E_RNA) where: Base-Base interactions energy: -177.239 where: short stacking energy: -105.069 Base-Backbone interact. energy: -0.027 local terms energy: -134.847229 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -9.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -241.894154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.894154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.894154 (E_RNA) where: Base-Base interactions energy: -89.614 where: short stacking energy: -68.026 Base-Backbone interact. energy: -0.255 local terms energy: -152.025379 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -9.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -227.031413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.031413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.031413 (E_RNA) where: Base-Base interactions energy: -87.223 where: short stacking energy: -72.842 Base-Backbone interact. energy: -1.127 local terms energy: -138.681688 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: 1.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -767.176695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.176695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.176695 (E_RNA) where: Base-Base interactions energy: -528.748 where: short stacking energy: -214.665 Base-Backbone interact. energy: -0.518 local terms energy: -237.910580 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -57.426 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -57.331 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: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -771.122770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.122770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.122770 (E_RNA) where: Base-Base interactions energy: -512.065 where: short stacking energy: -225.196 Base-Backbone interact. energy: -2.365 local terms energy: -256.692292 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -69.500 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: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -683.050797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.050797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.050797 (E_RNA) where: Base-Base interactions energy: -462.929 where: short stacking energy: -199.873 Base-Backbone interact. energy: 0.318 local terms energy: -220.440293 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -58.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -665.428400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.428400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.428400 (E_RNA) where: Base-Base interactions energy: -451.565 where: short stacking energy: -201.873 Base-Backbone interact. energy: -0.402 local terms energy: -213.461758 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -56.426 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: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -620.650585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.650585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.650585 (E_RNA) where: Base-Base interactions energy: -418.331 where: short stacking energy: -178.363 Base-Backbone interact. energy: 0.026 local terms energy: -202.346293 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -52.749 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: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -513.226360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.226360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.226360 (E_RNA) where: Base-Base interactions energy: -321.212 where: short stacking energy: -129.800 Base-Backbone interact. energy: 1.537 local terms energy: -193.551121 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -31.548 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: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -435.843804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.843804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.843804 (E_RNA) where: Base-Base interactions energy: -262.911 where: short stacking energy: -139.843 Base-Backbone interact. energy: -0.364 local terms energy: -172.568965 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -33.730 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: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -338.877164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.877164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.877164 (E_RNA) where: Base-Base interactions energy: -188.883 where: short stacking energy: -106.430 Base-Backbone interact. energy: 0.731 local terms energy: -150.724391 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -23.266 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: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -231.041309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.041309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.041309 (E_RNA) where: Base-Base interactions energy: -95.938 where: short stacking energy: -66.050 Base-Backbone interact. energy: -1.325 local terms energy: -133.778435 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: 1.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -189.932711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.932711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.932711 (E_RNA) where: Base-Base interactions energy: -75.552 where: short stacking energy: -62.335 Base-Backbone interact. energy: 0.042 local terms energy: -114.423492 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: 16.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -758.881826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.881826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.881826 (E_RNA) where: Base-Base interactions energy: -516.684 where: short stacking energy: -220.733 Base-Backbone interact. energy: -0.695 local terms energy: -241.502263 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -40.233 tors. eta vs tors. theta energy: -60.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -767.258997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.258997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.258997 (E_RNA) where: Base-Base interactions energy: -520.478 where: short stacking energy: -234.854 Base-Backbone interact. energy: -0.758 local terms energy: -246.023380 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -39.167 tors. eta vs tors. theta energy: -66.865 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: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -678.985544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.985544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.985544 (E_RNA) where: Base-Base interactions energy: -456.517 where: short stacking energy: -199.250 Base-Backbone interact. energy: -1.090 local terms energy: -221.378093 where: bonds (distance) C4'-P energy: -48.901 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -48.441 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -674.739960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.739960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.739960 (E_RNA) where: Base-Base interactions energy: -461.381 where: short stacking energy: -196.715 Base-Backbone interact. energy: -0.663 local terms energy: -212.696421 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -55.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -619.129293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.129293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.129293 (E_RNA) where: Base-Base interactions energy: -406.600 where: short stacking energy: -178.473 Base-Backbone interact. energy: -0.578 local terms energy: -211.950968 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -519.901254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.901254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.901254 (E_RNA) where: Base-Base interactions energy: -331.288 where: short stacking energy: -154.545 Base-Backbone interact. energy: -0.493 local terms energy: -188.119956 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -27.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -356.245253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.245253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.245253 (E_RNA) where: Base-Base interactions energy: -199.859 where: short stacking energy: -114.760 Base-Backbone interact. energy: 0.531 local terms energy: -156.917863 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -51.117 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -18.891 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: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -400.813534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.813534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.813534 (E_RNA) where: Base-Base interactions energy: -237.799 where: short stacking energy: -121.444 Base-Backbone interact. energy: -0.324 local terms energy: -162.690488 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -28.595 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: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -209.018935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.018935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.018935 (E_RNA) where: Base-Base interactions energy: -83.416 where: short stacking energy: -69.268 Base-Backbone interact. energy: 2.376 local terms energy: -127.979429 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -3.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -180.131413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.131413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.131413 (E_RNA) where: Base-Base interactions energy: -57.504 where: short stacking energy: -55.556 Base-Backbone interact. energy: 5.814 local terms energy: -128.440864 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: 6.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -749.749109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.749109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.749109 (E_RNA) where: Base-Base interactions energy: -506.090 where: short stacking energy: -220.070 Base-Backbone interact. energy: -0.824 local terms energy: -242.834397 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -63.666 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: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -753.827726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.827726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.827726 (E_RNA) where: Base-Base interactions energy: -517.935 where: short stacking energy: -238.810 Base-Backbone interact. energy: -0.036 local terms energy: -235.856534 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -65.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -666.688705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.688705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.688705 (E_RNA) where: Base-Base interactions energy: -457.594 where: short stacking energy: -196.960 Base-Backbone interact. energy: -0.866 local terms energy: -208.228642 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -658.874801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.874801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.874801 (E_RNA) where: Base-Base interactions energy: -439.877 where: short stacking energy: -182.909 Base-Backbone interact. energy: -0.617 local terms energy: -218.380391 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -35.492 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: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -617.682827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.682827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.682827 (E_RNA) where: Base-Base interactions energy: -406.425 where: short stacking energy: -194.507 Base-Backbone interact. energy: -1.209 local terms energy: -210.049322 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -29.664 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: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -500.464592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.464592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.464592 (E_RNA) where: Base-Base interactions energy: -325.443 where: short stacking energy: -144.672 Base-Backbone interact. energy: -0.248 local terms energy: -174.773361 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -341.583828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.583828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.583828 (E_RNA) where: Base-Base interactions energy: -194.150 where: short stacking energy: -96.803 Base-Backbone interact. energy: -1.038 local terms energy: -146.396152 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -5.556 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: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -381.196749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.196749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.196749 (E_RNA) where: Base-Base interactions energy: -211.327 where: short stacking energy: -104.846 Base-Backbone interact. energy: -0.981 local terms energy: -168.888930 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -275.077401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.077401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.077401 (E_RNA) where: Base-Base interactions energy: -134.870 where: short stacking energy: -94.098 Base-Backbone interact. energy: 1.916 local terms energy: -142.123597 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -15.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -195.779908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.779908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.779908 (E_RNA) where: Base-Base interactions energy: -63.347 where: short stacking energy: -64.603 Base-Backbone interact. energy: -1.118 local terms energy: -131.315501 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -1.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -778.567025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.567025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.567025 (E_RNA) where: Base-Base interactions energy: -533.622 where: short stacking energy: -236.516 Base-Backbone interact. energy: 1.996 local terms energy: -246.940349 where: bonds (distance) C4'-P energy: -49.090 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -66.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -744.189462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.189462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.189462 (E_RNA) where: Base-Base interactions energy: -522.255 where: short stacking energy: -234.370 Base-Backbone interact. energy: 0.108 local terms energy: -222.042805 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -64.684 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: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -675.134599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.134599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.134599 (E_RNA) where: Base-Base interactions energy: -455.628 where: short stacking energy: -208.736 Base-Backbone interact. energy: -0.528 local terms energy: -218.978668 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -62.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -653.191852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.191852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.191852 (E_RNA) where: Base-Base interactions energy: -446.374 where: short stacking energy: -194.561 Base-Backbone interact. energy: -1.008 local terms energy: -205.809653 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -49.538 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: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -605.076406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.076406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.076406 (E_RNA) where: Base-Base interactions energy: -406.266 where: short stacking energy: -167.539 Base-Backbone interact. energy: 1.491 local terms energy: -200.301011 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -41.794 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: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -474.148664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.148664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.148664 (E_RNA) where: Base-Base interactions energy: -316.476 where: short stacking energy: -142.099 Base-Backbone interact. energy: -1.028 local terms energy: -156.643948 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -458.434043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.434043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.434043 (E_RNA) where: Base-Base interactions energy: -285.223 where: short stacking energy: -130.144 Base-Backbone interact. energy: 0.016 local terms energy: -173.226139 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -24.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -335.458052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.458052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.458052 (E_RNA) where: Base-Base interactions energy: -177.672 where: short stacking energy: -93.224 Base-Backbone interact. energy: 1.336 local terms energy: -159.121719 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -7.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -248.449147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.449147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.449147 (E_RNA) where: Base-Base interactions energy: -131.344 where: short stacking energy: -79.588 Base-Backbone interact. energy: -0.606 local terms energy: -116.498265 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -0.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -191.539956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.539956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.539956 (E_RNA) where: Base-Base interactions energy: -62.774 where: short stacking energy: -58.919 Base-Backbone interact. energy: -0.734 local terms energy: -128.031668 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: 4.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -761.907919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.907919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.907919 (E_RNA) where: Base-Base interactions energy: -530.200 where: short stacking energy: -224.814 Base-Backbone interact. energy: -3.047 local terms energy: -228.661115 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -58.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -755.019275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.019275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.019275 (E_RNA) where: Base-Base interactions energy: -524.847 where: short stacking energy: -228.038 Base-Backbone interact. energy: 1.064 local terms energy: -231.235561 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -33.792 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: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -680.623937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.623937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.623937 (E_RNA) where: Base-Base interactions energy: -453.395 where: short stacking energy: -216.648 Base-Backbone interact. energy: -0.001 local terms energy: -227.228193 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -58.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -655.721446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.721446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.721446 (E_RNA) where: Base-Base interactions energy: -438.870 where: short stacking energy: -194.950 Base-Backbone interact. energy: -0.852 local terms energy: -215.999144 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -56.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -611.920960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.920960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.920960 (E_RNA) where: Base-Base interactions energy: -407.282 where: short stacking energy: -179.816 Base-Backbone interact. energy: -0.378 local terms energy: -204.260692 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -43.379 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: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -471.462697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.462697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.462697 (E_RNA) where: Base-Base interactions energy: -309.687 where: short stacking energy: -129.089 Base-Backbone interact. energy: 0.025 local terms energy: -161.801085 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -448.852056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.852056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.852056 (E_RNA) where: Base-Base interactions energy: -281.727 where: short stacking energy: -126.104 Base-Backbone interact. energy: -0.702 local terms energy: -166.423001 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -19.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -350.151445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.151445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.151445 (E_RNA) where: Base-Base interactions energy: -195.237 where: short stacking energy: -105.303 Base-Backbone interact. energy: -1.309 local terms energy: -153.605920 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -276.084846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.084846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.084846 (E_RNA) where: Base-Base interactions energy: -139.180 where: short stacking energy: -82.416 Base-Backbone interact. energy: 0.039 local terms energy: -136.943542 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -23.413 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: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -197.934318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.934318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.934318 (E_RNA) where: Base-Base interactions energy: -71.830 where: short stacking energy: -51.268 Base-Backbone interact. energy: -1.036 local terms energy: -125.067488 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -21.352 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: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -768.945557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.945557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.945557 (E_RNA) where: Base-Base interactions energy: -518.221 where: short stacking energy: -217.117 Base-Backbone interact. energy: -2.297 local terms energy: -248.427433 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -60.682 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: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -736.743125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.743125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.743125 (E_RNA) where: Base-Base interactions energy: -508.040 where: short stacking energy: -211.817 Base-Backbone interact. energy: -1.326 local terms energy: -227.376687 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -49.666 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -56.537 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: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -685.336496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.336496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.336496 (E_RNA) where: Base-Base interactions energy: -459.971 where: short stacking energy: -204.135 Base-Backbone interact. energy: 1.328 local terms energy: -226.693375 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -41.810 tors. eta vs tors. theta energy: -48.819 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: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -619.581262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.581262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.581262 (E_RNA) where: Base-Base interactions energy: -409.217 where: short stacking energy: -185.186 Base-Backbone interact. energy: -2.413 local terms energy: -207.952100 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -39.839 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: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -636.800720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.800720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.800720 (E_RNA) where: Base-Base interactions energy: -439.811 where: short stacking energy: -172.939 Base-Backbone interact. energy: -1.215 local terms energy: -195.775163 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -50.831 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: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -453.675258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.675258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.675258 (E_RNA) where: Base-Base interactions energy: -277.359 where: short stacking energy: -135.406 Base-Backbone interact. energy: -1.679 local terms energy: -174.637557 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -461.501188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.501188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.501188 (E_RNA) where: Base-Base interactions energy: -300.244 where: short stacking energy: -129.540 Base-Backbone interact. energy: -0.777 local terms energy: -160.479873 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -21.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -363.787297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.787297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.787297 (E_RNA) where: Base-Base interactions energy: -224.985 where: short stacking energy: -108.441 Base-Backbone interact. energy: -0.560 local terms energy: -138.242453 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -5.122 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: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -330.306930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.306930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.306930 (E_RNA) where: Base-Base interactions energy: -175.350 where: short stacking energy: -101.322 Base-Backbone interact. energy: 1.444 local terms energy: -156.401174 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -17.369 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: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -195.682812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.682812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.682812 (E_RNA) where: Base-Base interactions energy: -90.906 where: short stacking energy: -54.948 Base-Backbone interact. energy: 1.261 local terms energy: -106.037698 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -33.581 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: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -772.466511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.466511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.466511 (E_RNA) where: Base-Base interactions energy: -539.879 where: short stacking energy: -239.840 Base-Backbone interact. energy: -1.596 local terms energy: -230.991643 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -64.029 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: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -749.985288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.985288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.985288 (E_RNA) where: Base-Base interactions energy: -504.568 where: short stacking energy: -228.583 Base-Backbone interact. energy: -1.212 local terms energy: -244.205232 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -69.933 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: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -667.235705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.235705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.235705 (E_RNA) where: Base-Base interactions energy: -442.686 where: short stacking energy: -195.773 Base-Backbone interact. energy: -1.881 local terms energy: -222.669061 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -52.931 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -50.201 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: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -670.422755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.422755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.422755 (E_RNA) where: Base-Base interactions energy: -459.695 where: short stacking energy: -204.946 Base-Backbone interact. energy: -0.257 local terms energy: -210.470134 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -58.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -604.866739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.866739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.866739 (E_RNA) where: Base-Base interactions energy: -402.524 where: short stacking energy: -171.155 Base-Backbone interact. energy: -2.519 local terms energy: -199.823673 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -25.059 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: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -485.731808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.731808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.731808 (E_RNA) where: Base-Base interactions energy: -305.475 where: short stacking energy: -152.212 Base-Backbone interact. energy: 0.689 local terms energy: -180.945921 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -510.480803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.480803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.480803 (E_RNA) where: Base-Base interactions energy: -324.062 where: short stacking energy: -145.341 Base-Backbone interact. energy: 0.163 local terms energy: -186.581494 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -37.817 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: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -353.312772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.312772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.312772 (E_RNA) where: Base-Base interactions energy: -197.491 where: short stacking energy: -95.473 Base-Backbone interact. energy: -1.068 local terms energy: -154.752927 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -14.777 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: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -299.753715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.753715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.753715 (E_RNA) where: Base-Base interactions energy: -165.011 where: short stacking energy: -89.837 Base-Backbone interact. energy: -0.430 local terms energy: -134.313310 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -2.232 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: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -204.144524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.144524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.144524 (E_RNA) where: Base-Base interactions energy: -65.183 where: short stacking energy: -62.253 Base-Backbone interact. energy: 2.628 local terms energy: -141.589443 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -52.735 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -1.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -756.661586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.661586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.661586 (E_RNA) where: Base-Base interactions energy: -518.462 where: short stacking energy: -238.473 Base-Backbone interact. energy: -0.052 local terms energy: -238.147177 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -67.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -771.398433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.398433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.398433 (E_RNA) where: Base-Base interactions energy: -525.789 where: short stacking energy: -232.996 Base-Backbone interact. energy: -2.636 local terms energy: -242.972911 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -59.588 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -62.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -691.018085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.018085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.018085 (E_RNA) where: Base-Base interactions energy: -474.038 where: short stacking energy: -211.136 Base-Backbone interact. energy: -0.295 local terms energy: -216.684907 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -60.747 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: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -669.450605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.450605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.450605 (E_RNA) where: Base-Base interactions energy: -448.409 where: short stacking energy: -202.805 Base-Backbone interact. energy: -0.299 local terms energy: -220.742696 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -57.173 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: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -625.334212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.334212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.334212 (E_RNA) where: Base-Base interactions energy: -408.577 where: short stacking energy: -179.662 Base-Backbone interact. energy: 0.284 local terms energy: -217.040966 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -58.934 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: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -484.661988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.661988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.661988 (E_RNA) where: Base-Base interactions energy: -292.798 where: short stacking energy: -151.276 Base-Backbone interact. energy: -0.913 local terms energy: -190.951276 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -34.509 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: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -506.097744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.097744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.097744 (E_RNA) where: Base-Base interactions energy: -318.264 where: short stacking energy: -157.702 Base-Backbone interact. energy: 0.274 local terms energy: -188.107330 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -345.831332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.831332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.831332 (E_RNA) where: Base-Base interactions energy: -177.333 where: short stacking energy: -86.388 Base-Backbone interact. energy: -0.318 local terms energy: -168.179625 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -20.372 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: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -201.334543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.334543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.334543 (E_RNA) where: Base-Base interactions energy: -64.359 where: short stacking energy: -64.140 Base-Backbone interact. energy: 0.990 local terms energy: -137.966079 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -24.751 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: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -257.353738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.353738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.353738 (E_RNA) where: Base-Base interactions energy: -125.846 where: short stacking energy: -44.275 Base-Backbone interact. energy: -1.238 local terms energy: -130.269541 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: 6.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -772.903432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.903432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.903432 (E_RNA) where: Base-Base interactions energy: -528.032 where: short stacking energy: -237.684 Base-Backbone interact. energy: -0.450 local terms energy: -244.421288 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -37.162 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: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -751.285970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.285970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.285970 (E_RNA) where: Base-Base interactions energy: -512.781 where: short stacking energy: -212.957 Base-Backbone interact. energy: -0.990 local terms energy: -237.514745 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -58.787 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: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -705.352987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.352987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.352987 (E_RNA) where: Base-Base interactions energy: -481.401 where: short stacking energy: -226.855 Base-Backbone interact. energy: -0.648 local terms energy: -223.304639 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -62.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -679.759728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.759728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.759728 (E_RNA) where: Base-Base interactions energy: -463.865 where: short stacking energy: -205.423 Base-Backbone interact. energy: -0.450 local terms energy: -215.444742 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -62.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -666.480181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.480181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.480181 (E_RNA) where: Base-Base interactions energy: -460.645 where: short stacking energy: -186.919 Base-Backbone interact. energy: -0.397 local terms energy: -205.438530 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -54.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -536.597761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.597761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.597761 (E_RNA) where: Base-Base interactions energy: -355.313 where: short stacking energy: -152.927 Base-Backbone interact. energy: -2.685 local terms energy: -178.599485 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -29.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -451.097488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.097488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.097488 (E_RNA) where: Base-Base interactions energy: -297.269 where: short stacking energy: -133.634 Base-Backbone interact. energy: 0.827 local terms energy: -154.655757 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -22.136 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: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -363.768525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.768525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.768525 (E_RNA) where: Base-Base interactions energy: -184.347 where: short stacking energy: -95.596 Base-Backbone interact. energy: -0.550 local terms energy: -178.871342 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -17.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -206.659937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.659937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.659937 (E_RNA) where: Base-Base interactions energy: -72.373 where: short stacking energy: -67.662 Base-Backbone interact. energy: 1.656 local terms energy: -135.943051 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -29.115 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: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -245.148971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.148971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.148971 (E_RNA) where: Base-Base interactions energy: -112.930 where: short stacking energy: -67.226 Base-Backbone interact. energy: -0.504 local terms energy: -131.714813 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: 8.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -770.164043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.164043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.164043 (E_RNA) where: Base-Base interactions energy: -538.057 where: short stacking energy: -223.490 Base-Backbone interact. energy: -0.833 local terms energy: -231.274173 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -41.877 tors. eta vs tors. theta energy: -68.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -753.452535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.452535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.452535 (E_RNA) where: Base-Base interactions energy: -517.727 where: short stacking energy: -221.971 Base-Backbone interact. energy: -1.651 local terms energy: -234.074375 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -68.500 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: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -704.632386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.632386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.632386 (E_RNA) where: Base-Base interactions energy: -471.921 where: short stacking energy: -204.507 Base-Backbone interact. energy: -1.435 local terms energy: -231.276895 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -62.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -664.426727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.426727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.426727 (E_RNA) where: Base-Base interactions energy: -456.864 where: short stacking energy: -193.392 Base-Backbone interact. energy: -0.699 local terms energy: -206.863124 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -53.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -663.284855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.284855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.284855 (E_RNA) where: Base-Base interactions energy: -450.312 where: short stacking energy: -191.896 Base-Backbone interact. energy: -0.181 local terms energy: -212.792060 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -57.644 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: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -515.808527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.808527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.808527 (E_RNA) where: Base-Base interactions energy: -338.101 where: short stacking energy: -149.990 Base-Backbone interact. energy: -0.662 local terms energy: -177.045640 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -37.439 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: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -447.430421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.430421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.430421 (E_RNA) where: Base-Base interactions energy: -265.254 where: short stacking energy: -123.295 Base-Backbone interact. energy: -0.950 local terms energy: -181.226762 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -33.490 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: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -330.973167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.973167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.973167 (E_RNA) where: Base-Base interactions energy: -181.073 where: short stacking energy: -106.584 Base-Backbone interact. energy: 0.671 local terms energy: -150.570536 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -245.880308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.880308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.880308 (E_RNA) where: Base-Base interactions energy: -110.599 where: short stacking energy: -76.837 Base-Backbone interact. energy: 1.970 local terms energy: -137.251230 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: 2.463 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: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -185.269080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.269080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.269080 (E_RNA) where: Base-Base interactions energy: -70.035 where: short stacking energy: -41.603 Base-Backbone interact. energy: 4.214 local terms energy: -119.448428 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: 16.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -791.138466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.138466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.138466 (E_RNA) where: Base-Base interactions energy: -535.032 where: short stacking energy: -230.724 Base-Backbone interact. energy: -1.518 local terms energy: -254.588699 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -66.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -740.996347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.996347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.996347 (E_RNA) where: Base-Base interactions energy: -510.193 where: short stacking energy: -215.354 Base-Backbone interact. energy: -0.688 local terms energy: -230.115352 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -64.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -687.198977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.198977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.198977 (E_RNA) where: Base-Base interactions energy: -457.411 where: short stacking energy: -207.542 Base-Backbone interact. energy: 0.188 local terms energy: -229.976317 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -65.888 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: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -700.115984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.115984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.115984 (E_RNA) where: Base-Base interactions energy: -465.903 where: short stacking energy: -195.025 Base-Backbone interact. energy: -0.703 local terms energy: -233.510491 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -59.950 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: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -603.357897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.357897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.357897 (E_RNA) where: Base-Base interactions energy: -405.974 where: short stacking energy: -182.965 Base-Backbone interact. energy: -0.880 local terms energy: -196.504205 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -40.016 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: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -517.726544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.726544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.726544 (E_RNA) where: Base-Base interactions energy: -327.125 where: short stacking energy: -139.793 Base-Backbone interact. energy: -1.561 local terms energy: -189.040257 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -33.972 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: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -416.140237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.140237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.140237 (E_RNA) where: Base-Base interactions energy: -250.677 where: short stacking energy: -108.978 Base-Backbone interact. energy: -1.344 local terms energy: -164.119187 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -11.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -348.775165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.775165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.775165 (E_RNA) where: Base-Base interactions energy: -209.702 where: short stacking energy: -126.822 Base-Backbone interact. energy: 0.062 local terms energy: -139.135576 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -9.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -254.837452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.837452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.837452 (E_RNA) where: Base-Base interactions energy: -122.954 where: short stacking energy: -89.506 Base-Backbone interact. energy: 0.079 local terms energy: -131.962798 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -14.045 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: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -198.609272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.609272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.609272 (E_RNA) where: Base-Base interactions energy: -74.972 where: short stacking energy: -46.845 Base-Backbone interact. energy: -0.741 local terms energy: -122.896116 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: 7.565 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: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -767.597992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.597992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.597992 (E_RNA) where: Base-Base interactions energy: -525.424 where: short stacking energy: -244.442 Base-Backbone interact. energy: -1.998 local terms energy: -240.176538 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -67.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -784.876814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.876814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.876814 (E_RNA) where: Base-Base interactions energy: -546.789 where: short stacking energy: -234.482 Base-Backbone interact. energy: 0.390 local terms energy: -238.477554 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -51.800 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -65.130 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: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -695.720353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.720353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.720353 (E_RNA) where: Base-Base interactions energy: -473.868 where: short stacking energy: -230.893 Base-Backbone interact. energy: -0.281 local terms energy: -221.571470 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -63.408 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: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -646.895951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.895951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.895951 (E_RNA) where: Base-Base interactions energy: -430.833 where: short stacking energy: -182.006 Base-Backbone interact. energy: -0.065 local terms energy: -215.998444 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -50.500 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: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -631.546052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.546052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.546052 (E_RNA) where: Base-Base interactions energy: -440.680 where: short stacking energy: -186.223 Base-Backbone interact. energy: 0.769 local terms energy: -191.635344 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -44.614 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: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -497.132209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.132209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.132209 (E_RNA) where: Base-Base interactions energy: -312.765 where: short stacking energy: -138.574 Base-Backbone interact. energy: 1.489 local terms energy: -185.855334 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -29.415 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: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -454.043627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.043627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.043627 (E_RNA) where: Base-Base interactions energy: -284.087 where: short stacking energy: -129.512 Base-Backbone interact. energy: 1.817 local terms energy: -171.773892 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -27.462 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: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -333.903039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.903039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.903039 (E_RNA) where: Base-Base interactions energy: -185.676 where: short stacking energy: -112.653 Base-Backbone interact. energy: 1.210 local terms energy: -149.436187 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -26.413 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: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -288.883271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.883271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.883271 (E_RNA) where: Base-Base interactions energy: -128.487 where: short stacking energy: -81.474 Base-Backbone interact. energy: 0.189 local terms energy: -160.585811 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -31.745 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: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -206.487926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.487926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.487926 (E_RNA) where: Base-Base interactions energy: -71.039 where: short stacking energy: -57.163 Base-Backbone interact. energy: 0.110 local terms energy: -135.558411 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -24.953 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: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -773.415748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.415748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.415748 (E_RNA) where: Base-Base interactions energy: -524.374 where: short stacking energy: -238.048 Base-Backbone interact. energy: -0.743 local terms energy: -248.298169 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -69.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -756.245310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.245310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.245310 (E_RNA) where: Base-Base interactions energy: -522.819 where: short stacking energy: -228.119 Base-Backbone interact. energy: 2.123 local terms energy: -235.549424 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -62.984 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: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -671.918301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.918301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.918301 (E_RNA) where: Base-Base interactions energy: -447.213 where: short stacking energy: -214.093 Base-Backbone interact. energy: 0.128 local terms energy: -224.833048 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -58.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -650.548062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.548062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.548062 (E_RNA) where: Base-Base interactions energy: -439.003 where: short stacking energy: -179.262 Base-Backbone interact. energy: -0.927 local terms energy: -210.618687 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -46.435 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: 183 Temperature: 1.100000 Total energy: -651.543834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.543834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.543834 (E_RNA) where: Base-Base interactions energy: -440.385 where: short stacking energy: -188.714 Base-Backbone interact. energy: -0.265 local terms energy: -210.894327 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -53.721 flat angles C4'-P-C4' energy: -45.250 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -51.957 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: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -502.038722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.038722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.038722 (E_RNA) where: Base-Base interactions energy: -313.001 where: short stacking energy: -145.160 Base-Backbone interact. energy: -0.156 local terms energy: -188.882176 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -32.878 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: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -431.331532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.331532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.331532 (E_RNA) where: Base-Base interactions energy: -269.581 where: short stacking energy: -137.926 Base-Backbone interact. energy: -0.206 local terms energy: -161.544578 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -277.518438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.518438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.518438 (E_RNA) where: Base-Base interactions energy: -134.044 where: short stacking energy: -79.991 Base-Backbone interact. energy: 0.653 local terms energy: -144.127558 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -4.650 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: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -340.744127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.744127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.744127 (E_RNA) where: Base-Base interactions energy: -194.055 where: short stacking energy: -101.075 Base-Backbone interact. energy: 2.236 local terms energy: -148.925559 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -6.233 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: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -191.352796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.352796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.352796 (E_RNA) where: Base-Base interactions energy: -70.916 where: short stacking energy: -67.778 Base-Backbone interact. energy: -0.501 local terms energy: -119.935392 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -3.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -766.915365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.915365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.915365 (E_RNA) where: Base-Base interactions energy: -517.786 where: short stacking energy: -232.982 Base-Backbone interact. energy: -1.617 local terms energy: -247.512019 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -66.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -755.470335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.470335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.470335 (E_RNA) where: Base-Base interactions energy: -503.141 where: short stacking energy: -214.831 Base-Backbone interact. energy: -0.844 local terms energy: -251.484542 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -69.984 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: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -678.120557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.120557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.120557 (E_RNA) where: Base-Base interactions energy: -453.064 where: short stacking energy: -200.971 Base-Backbone interact. energy: 0.052 local terms energy: -225.108354 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -57.545 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: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -650.450410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.450410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.450410 (E_RNA) where: Base-Base interactions energy: -441.407 where: short stacking energy: -191.802 Base-Backbone interact. energy: 1.632 local terms energy: -210.674727 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -32.077 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: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -507.333811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.333811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.333811 (E_RNA) where: Base-Base interactions energy: -332.663 where: short stacking energy: -141.183 Base-Backbone interact. energy: 2.623 local terms energy: -177.294170 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -24.807 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: 184 Temperature: 1.150000 Total energy: -622.943546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.943546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.943546 (E_RNA) where: Base-Base interactions energy: -415.347 where: short stacking energy: -185.206 Base-Backbone interact. energy: -0.820 local terms energy: -206.776707 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -26.777 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: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -398.497221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.497221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.497221 (E_RNA) where: Base-Base interactions energy: -229.271 where: short stacking energy: -120.548 Base-Backbone interact. energy: -1.225 local terms energy: -168.000672 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -19.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -291.417532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.417532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.417532 (E_RNA) where: Base-Base interactions energy: -131.816 where: short stacking energy: -88.116 Base-Backbone interact. energy: 0.365 local terms energy: -159.967202 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -9.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -354.255480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.255480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.255480 (E_RNA) where: Base-Base interactions energy: -214.168 where: short stacking energy: -99.410 Base-Backbone interact. energy: -2.200 local terms energy: -137.887810 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -9.048 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: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -186.063465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.063465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.063465 (E_RNA) where: Base-Base interactions energy: -57.633 where: short stacking energy: -51.211 Base-Backbone interact. energy: -0.737 local terms energy: -127.693472 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: 5.225 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: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -760.894854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.894854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.894854 (E_RNA) where: Base-Base interactions energy: -522.327 where: short stacking energy: -217.761 Base-Backbone interact. energy: -0.355 local terms energy: -238.213200 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -61.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -756.892115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.892115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.892115 (E_RNA) where: Base-Base interactions energy: -514.355 where: short stacking energy: -226.882 Base-Backbone interact. energy: 0.608 local terms energy: -243.145487 where: bonds (distance) C4'-P energy: -45.190 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -68.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -670.805724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.805724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.805724 (E_RNA) where: Base-Base interactions energy: -441.171 where: short stacking energy: -196.900 Base-Backbone interact. energy: -0.459 local terms energy: -229.176397 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -54.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -643.348907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.348907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.348907 (E_RNA) where: Base-Base interactions energy: -429.621 where: short stacking energy: -190.655 Base-Backbone interact. energy: 0.168 local terms energy: -213.895436 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -591.468124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.468124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.468124 (E_RNA) where: Base-Base interactions energy: -387.270 where: short stacking energy: -182.468 Base-Backbone interact. energy: 4.535 local terms energy: -208.733841 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -597.860990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.860990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.860990 (E_RNA) where: Base-Base interactions energy: -386.502 where: short stacking energy: -155.783 Base-Backbone interact. energy: 0.141 local terms energy: -211.499810 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -51.693 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: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -379.091279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.091279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.091279 (E_RNA) where: Base-Base interactions energy: -221.442 where: short stacking energy: -110.721 Base-Backbone interact. energy: -1.322 local terms energy: -156.327607 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -10.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -342.571992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.571992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.571992 (E_RNA) where: Base-Base interactions energy: -209.953 where: short stacking energy: -89.424 Base-Backbone interact. energy: -2.257 local terms energy: -130.361768 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: 3.589 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: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -275.577200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.577200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.577200 (E_RNA) where: Base-Base interactions energy: -124.916 where: short stacking energy: -73.445 Base-Backbone interact. energy: -1.788 local terms energy: -148.872466 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -201.252537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.252537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.252537 (E_RNA) where: Base-Base interactions energy: -70.561 where: short stacking energy: -64.147 Base-Backbone interact. energy: -0.672 local terms energy: -130.019873 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -19.152 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: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -782.550460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.550460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.550460 (E_RNA) where: Base-Base interactions energy: -534.231 where: short stacking energy: -232.951 Base-Backbone interact. energy: -1.601 local terms energy: -246.717685 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -56.055 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -68.575 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: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -741.723952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.723952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.723952 (E_RNA) where: Base-Base interactions energy: -493.074 where: short stacking energy: -220.000 Base-Backbone interact. energy: -1.238 local terms energy: -247.412091 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -64.279 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: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -669.615022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.615022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.615022 (E_RNA) where: Base-Base interactions energy: -431.114 where: short stacking energy: -198.072 Base-Backbone interact. energy: -1.298 local terms energy: -237.203316 where: bonds (distance) C4'-P energy: -52.247 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -56.123 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: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -611.800542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.800542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.800542 (E_RNA) where: Base-Base interactions energy: -392.919 where: short stacking energy: -171.249 Base-Backbone interact. energy: -0.240 local terms energy: -218.640953 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -646.445639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.445639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.445639 (E_RNA) where: Base-Base interactions energy: -429.424 where: short stacking energy: -191.947 Base-Backbone interact. energy: 0.939 local terms energy: -217.960888 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -48.478 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -28.741 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: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -501.339684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.339684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.339684 (E_RNA) where: Base-Base interactions energy: -302.080 where: short stacking energy: -154.156 Base-Backbone interact. energy: -1.059 local terms energy: -198.200958 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -402.090689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.090689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.090689 (E_RNA) where: Base-Base interactions energy: -234.184 where: short stacking energy: -125.952 Base-Backbone interact. energy: -0.803 local terms energy: -167.103529 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -21.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -349.516527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.516527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.516527 (E_RNA) where: Base-Base interactions energy: -188.575 where: short stacking energy: -108.711 Base-Backbone interact. energy: -0.895 local terms energy: -160.045803 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -4.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -265.020176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.020176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.020176 (E_RNA) where: Base-Base interactions energy: -137.580 where: short stacking energy: -79.503 Base-Backbone interact. energy: 4.273 local terms energy: -131.713005 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -6.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -216.421817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.421817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.421817 (E_RNA) where: Base-Base interactions energy: -89.681 where: short stacking energy: -82.784 Base-Backbone interact. energy: 0.264 local terms energy: -127.004989 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -768.989129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.989129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.989129 (E_RNA) where: Base-Base interactions energy: -533.009 where: short stacking energy: -230.781 Base-Backbone interact. energy: -0.460 local terms energy: -235.519982 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -64.974 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: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -747.669036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.669036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.669036 (E_RNA) where: Base-Base interactions energy: -518.818 where: short stacking energy: -224.291 Base-Backbone interact. energy: -1.210 local terms energy: -227.640794 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -53.733 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -62.295 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: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -690.849771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.849771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.849771 (E_RNA) where: Base-Base interactions energy: -465.250 where: short stacking energy: -219.997 Base-Backbone interact. energy: -0.632 local terms energy: -224.968266 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -69.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -696.720393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.720393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.720393 (E_RNA) where: Base-Base interactions energy: -468.296 where: short stacking energy: -200.311 Base-Backbone interact. energy: -0.994 local terms energy: -227.430835 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -59.026 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: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -594.990192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.990192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.990192 (E_RNA) where: Base-Base interactions energy: -390.619 where: short stacking energy: -164.889 Base-Backbone interact. energy: -1.395 local terms energy: -202.976426 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -26.798 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: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -517.132133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.132133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.132133 (E_RNA) where: Base-Base interactions energy: -328.498 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.204 local terms energy: -188.429855 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -421.224213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.224213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.224213 (E_RNA) where: Base-Base interactions energy: -236.543 where: short stacking energy: -125.714 Base-Backbone interact. energy: -2.272 local terms energy: -182.409239 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -21.806 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: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -364.192814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.192814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.192814 (E_RNA) where: Base-Base interactions energy: -207.158 where: short stacking energy: -103.665 Base-Backbone interact. energy: -1.173 local terms energy: -155.861641 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -25.745 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: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -210.963215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.963215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.963215 (E_RNA) where: Base-Base interactions energy: -76.512 where: short stacking energy: -59.978 Base-Backbone interact. energy: -1.870 local terms energy: -132.580840 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: 0.889 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: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -216.469659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.469659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.469659 (E_RNA) where: Base-Base interactions energy: -85.697 where: short stacking energy: -65.969 Base-Backbone interact. energy: -1.421 local terms energy: -129.351712 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: 5.173 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: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -760.857750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.857750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.857750 (E_RNA) where: Base-Base interactions energy: -517.175 where: short stacking energy: -236.598 Base-Backbone interact. energy: 3.278 local terms energy: -246.960423 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -55.194 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -66.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -759.523833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.523833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.523833 (E_RNA) where: Base-Base interactions energy: -508.938 where: short stacking energy: -223.857 Base-Backbone interact. energy: -0.986 local terms energy: -249.599759 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -71.425 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: 188 Temperature: 1.000000 Total energy: -703.145510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.145510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.145510 (E_RNA) where: Base-Base interactions energy: -469.048 where: short stacking energy: -209.384 Base-Backbone interact. energy: -0.547 local terms energy: -233.550983 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -33.308 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: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -683.675277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.675277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.675277 (E_RNA) where: Base-Base interactions energy: -452.684 where: short stacking energy: -204.916 Base-Backbone interact. energy: -1.231 local terms energy: -229.761074 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -63.020 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: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -626.056470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.056470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.056470 (E_RNA) where: Base-Base interactions energy: -430.621 where: short stacking energy: -180.538 Base-Backbone interact. energy: -0.698 local terms energy: -194.737909 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -514.172947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.172947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.172947 (E_RNA) where: Base-Base interactions energy: -345.227 where: short stacking energy: -155.558 Base-Backbone interact. energy: -1.834 local terms energy: -167.111341 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -28.489 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: 188 Temperature: 1.200000 Total energy: -393.116601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.116601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.116601 (E_RNA) where: Base-Base interactions energy: -227.629 where: short stacking energy: -123.568 Base-Backbone interact. energy: -2.024 local terms energy: -163.464088 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -28.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -332.312094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.312094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.312094 (E_RNA) where: Base-Base interactions energy: -202.801 where: short stacking energy: -88.434 Base-Backbone interact. energy: -1.112 local terms energy: -128.399127 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -2.833 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: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -222.150208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.150208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.150208 (E_RNA) where: Base-Base interactions energy: -95.865 where: short stacking energy: -79.927 Base-Backbone interact. energy: 0.498 local terms energy: -126.782555 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -3.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -216.860751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.860751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.860751 (E_RNA) where: Base-Base interactions energy: -78.031 where: short stacking energy: -68.935 Base-Backbone interact. energy: -0.444 local terms energy: -138.386129 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -22.908 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: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -762.386624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.386624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.386624 (E_RNA) where: Base-Base interactions energy: -505.699 where: short stacking energy: -233.143 Base-Backbone interact. energy: -0.616 local terms energy: -256.072207 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -41.830 tors. eta vs tors. theta energy: -66.793 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: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -753.622580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.622580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.622580 (E_RNA) where: Base-Base interactions energy: -525.438 where: short stacking energy: -220.960 Base-Backbone interact. energy: -0.571 local terms energy: -227.613737 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -64.783 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: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -702.696960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.696960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.696960 (E_RNA) where: Base-Base interactions energy: -460.721 where: short stacking energy: -210.733 Base-Backbone interact. energy: -0.931 local terms energy: -241.045263 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -65.637 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: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -637.018797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.018797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.018797 (E_RNA) where: Base-Base interactions energy: -425.188 where: short stacking energy: -190.694 Base-Backbone interact. energy: -1.809 local terms energy: -210.021782 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -54.905 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: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -571.162020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.162020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.162020 (E_RNA) where: Base-Base interactions energy: -374.887 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.995 local terms energy: -195.280236 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -35.528 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: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -504.353450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.353450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.353450 (E_RNA) where: Base-Base interactions energy: -313.665 where: short stacking energy: -158.718 Base-Backbone interact. energy: -0.629 local terms energy: -190.059252 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -395.021047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.021047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.021047 (E_RNA) where: Base-Base interactions energy: -223.244 where: short stacking energy: -113.816 Base-Backbone interact. energy: -1.731 local terms energy: -170.046549 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -21.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -346.920611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.920611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.920611 (E_RNA) where: Base-Base interactions energy: -199.467 where: short stacking energy: -94.257 Base-Backbone interact. energy: 2.518 local terms energy: -149.971492 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -13.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -215.936849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.936849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.936849 (E_RNA) where: Base-Base interactions energy: -76.152 where: short stacking energy: -59.547 Base-Backbone interact. energy: -0.208 local terms energy: -139.576930 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: 4.978 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: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -194.115052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.115052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.115052 (E_RNA) where: Base-Base interactions energy: -75.870 where: short stacking energy: -69.657 Base-Backbone interact. energy: -1.089 local terms energy: -117.155844 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: 2.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -756.291196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.291196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.291196 (E_RNA) where: Base-Base interactions energy: -507.171 where: short stacking energy: -239.997 Base-Backbone interact. energy: -2.513 local terms energy: -246.606357 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -70.081 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: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -753.188951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.188951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.188951 (E_RNA) where: Base-Base interactions energy: -511.949 where: short stacking energy: -219.070 Base-Backbone interact. energy: -1.397 local terms energy: -239.843409 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -67.782 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: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -720.375558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.375558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.375558 (E_RNA) where: Base-Base interactions energy: -480.960 where: short stacking energy: -212.502 Base-Backbone interact. energy: 1.567 local terms energy: -240.983368 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -60.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -639.575743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.575743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.575743 (E_RNA) where: Base-Base interactions energy: -426.540 where: short stacking energy: -190.783 Base-Backbone interact. energy: -0.090 local terms energy: -212.945313 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -56.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -584.210459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.210459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.210459 (E_RNA) where: Base-Base interactions energy: -390.144 where: short stacking energy: -170.557 Base-Backbone interact. energy: -1.615 local terms energy: -192.450638 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -49.020 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: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -546.536099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.536099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.536099 (E_RNA) where: Base-Base interactions energy: -343.839 where: short stacking energy: -167.617 Base-Backbone interact. energy: 3.367 local terms energy: -206.064720 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -439.559856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.559856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.559856 (E_RNA) where: Base-Base interactions energy: -269.152 where: short stacking energy: -141.011 Base-Backbone interact. energy: -0.682 local terms energy: -169.725417 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -24.071 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: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -360.176410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.176410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.176410 (E_RNA) where: Base-Base interactions energy: -199.740 where: short stacking energy: -114.392 Base-Backbone interact. energy: -1.634 local terms energy: -158.801762 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -20.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -237.341609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.341609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.341609 (E_RNA) where: Base-Base interactions energy: -109.340 where: short stacking energy: -80.529 Base-Backbone interact. energy: 0.955 local terms energy: -128.957223 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -23.003 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: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -216.417149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.417149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.417149 (E_RNA) where: Base-Base interactions energy: -87.451 where: short stacking energy: -61.883 Base-Backbone interact. energy: -0.831 local terms energy: -128.135091 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -22.082 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: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -763.255050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.255050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.255050 (E_RNA) where: Base-Base interactions energy: -523.212 where: short stacking energy: -235.097 Base-Backbone interact. energy: -1.285 local terms energy: -238.758543 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -53.389 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -62.993 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: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -742.994421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.994421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.994421 (E_RNA) where: Base-Base interactions energy: -529.520 where: short stacking energy: -215.498 Base-Backbone interact. energy: -1.143 local terms energy: -212.332079 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -55.764 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: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -692.318558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.318558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.318558 (E_RNA) where: Base-Base interactions energy: -465.568 where: short stacking energy: -204.335 Base-Backbone interact. energy: -0.361 local terms energy: -226.389613 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -64.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -638.490622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.490622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.490622 (E_RNA) where: Base-Base interactions energy: -416.073 where: short stacking energy: -197.354 Base-Backbone interact. energy: -0.329 local terms energy: -222.088839 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -30.520 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: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -596.614990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.614990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.614990 (E_RNA) where: Base-Base interactions energy: -398.382 where: short stacking energy: -173.524 Base-Backbone interact. energy: -1.142 local terms energy: -197.090567 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -45.803 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -529.460415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.460415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.460415 (E_RNA) where: Base-Base interactions energy: -333.693 where: short stacking energy: -144.971 Base-Backbone interact. energy: -1.415 local terms energy: -194.352285 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -33.610 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: 191 Temperature: 1.200000 Total energy: -436.283834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.283834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.283834 (E_RNA) where: Base-Base interactions energy: -267.228 where: short stacking energy: -104.577 Base-Backbone interact. energy: -1.467 local terms energy: -167.588725 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -362.843685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.843685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.843685 (E_RNA) where: Base-Base interactions energy: -194.711 where: short stacking energy: -110.266 Base-Backbone interact. energy: -1.303 local terms energy: -166.829775 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -53.701 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -240.760026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.760026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.760026 (E_RNA) where: Base-Base interactions energy: -90.233 where: short stacking energy: -75.568 Base-Backbone interact. energy: -0.125 local terms energy: -150.402385 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -12.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -233.244521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.244521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.244521 (E_RNA) where: Base-Base interactions energy: -100.615 where: short stacking energy: -83.562 Base-Backbone interact. energy: -1.268 local terms energy: -131.360706 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -12.707 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: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -757.809124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.809124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.809124 (E_RNA) where: Base-Base interactions energy: -515.876 where: short stacking energy: -231.907 Base-Backbone interact. energy: -1.001 local terms energy: -240.931923 where: bonds (distance) C4'-P energy: -50.094 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -62.111 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: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -755.974281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.974281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.974281 (E_RNA) where: Base-Base interactions energy: -508.447 where: short stacking energy: -237.918 Base-Backbone interact. energy: -1.266 local terms energy: -246.260951 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -68.888 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: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -704.482576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.482576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.482576 (E_RNA) where: Base-Base interactions energy: -480.508 where: short stacking energy: -212.037 Base-Backbone interact. energy: -1.045 local terms energy: -222.929770 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -53.839 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -62.541 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: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -657.857228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.857228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.857228 (E_RNA) where: Base-Base interactions energy: -435.132 where: short stacking energy: -210.313 Base-Backbone interact. energy: -0.099 local terms energy: -222.626563 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -53.984 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: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -580.934722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.934722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.934722 (E_RNA) where: Base-Base interactions energy: -383.706 where: short stacking energy: -168.740 Base-Backbone interact. energy: -2.863 local terms energy: -194.365562 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -38.399 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: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -528.556860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.556860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.556860 (E_RNA) where: Base-Base interactions energy: -327.519 where: short stacking energy: -156.301 Base-Backbone interact. energy: -2.883 local terms energy: -198.154777 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -418.384333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.384333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.384333 (E_RNA) where: Base-Base interactions energy: -258.059 where: short stacking energy: -125.959 Base-Backbone interact. energy: 0.791 local terms energy: -161.116247 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -22.312 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: 192 Temperature: 1.250000 Total energy: -327.717881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.717881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.717881 (E_RNA) where: Base-Base interactions energy: -173.711 where: short stacking energy: -95.997 Base-Backbone interact. energy: -1.113 local terms energy: -152.893672 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -4.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -235.040433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.040433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.040433 (E_RNA) where: Base-Base interactions energy: -114.021 where: short stacking energy: -83.311 Base-Backbone interact. energy: -0.051 local terms energy: -120.968546 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: 2.004 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: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -198.545740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.545740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.545740 (E_RNA) where: Base-Base interactions energy: -78.279 where: short stacking energy: -59.042 Base-Backbone interact. energy: 0.063 local terms energy: -120.329248 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: 9.776 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: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -761.373821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.373821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.373821 (E_RNA) where: Base-Base interactions energy: -515.781 where: short stacking energy: -231.203 Base-Backbone interact. energy: -1.001 local terms energy: -244.591876 where: bonds (distance) C4'-P energy: -50.129 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -64.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -728.387789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.387789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.387789 (E_RNA) where: Base-Base interactions energy: -477.870 where: short stacking energy: -227.505 Base-Backbone interact. energy: -0.729 local terms energy: -249.788887 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -71.275 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: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -733.195870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.195870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.195870 (E_RNA) where: Base-Base interactions energy: -489.680 where: short stacking energy: -220.251 Base-Backbone interact. energy: -0.680 local terms energy: -242.836633 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -54.025 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -63.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -652.801343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.801343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.801343 (E_RNA) where: Base-Base interactions energy: -438.593 where: short stacking energy: -202.201 Base-Backbone interact. energy: -0.772 local terms energy: -213.436160 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -56.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -579.554718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.554718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.554718 (E_RNA) where: Base-Base interactions energy: -375.035 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.717 local terms energy: -203.802776 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -511.576012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.576012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.576012 (E_RNA) where: Base-Base interactions energy: -336.375 where: short stacking energy: -153.527 Base-Backbone interact. energy: 0.338 local terms energy: -175.538728 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -29.632 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: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -390.605275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.605275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.605275 (E_RNA) where: Base-Base interactions energy: -220.909 where: short stacking energy: -105.912 Base-Backbone interact. energy: -1.035 local terms energy: -168.661384 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -23.807 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: 193 Temperature: 1.250000 Total energy: -348.212604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.212604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.212604 (E_RNA) where: Base-Base interactions energy: -193.625 where: short stacking energy: -104.586 Base-Backbone interact. energy: -1.575 local terms energy: -153.012641 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -6.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -207.725546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.725546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.725546 (E_RNA) where: Base-Base interactions energy: -77.695 where: short stacking energy: -70.478 Base-Backbone interact. energy: -0.587 local terms energy: -129.443650 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: 8.420 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: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -205.997669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.997669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.997669 (E_RNA) where: Base-Base interactions energy: -76.454 where: short stacking energy: -38.874 Base-Backbone interact. energy: -2.108 local terms energy: -127.435280 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: 9.062 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: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -774.442863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.442863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.442863 (E_RNA) where: Base-Base interactions energy: -519.770 where: short stacking energy: -220.670 Base-Backbone interact. energy: -4.530 local terms energy: -250.143190 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -51.630 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -65.519 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: 194 Temperature: 0.950000 Total energy: -727.668349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.668349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.668349 (E_RNA) where: Base-Base interactions energy: -490.985 where: short stacking energy: -215.001 Base-Backbone interact. energy: -1.646 local terms energy: -235.036398 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -68.348 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: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -725.195848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.195848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.195848 (E_RNA) where: Base-Base interactions energy: -504.769 where: short stacking energy: -227.924 Base-Backbone interact. energy: -0.350 local terms energy: -220.077156 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -65.365 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: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -668.376470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.376470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.376470 (E_RNA) where: Base-Base interactions energy: -447.158 where: short stacking energy: -207.977 Base-Backbone interact. energy: -0.520 local terms energy: -220.698454 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -55.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -603.789501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.789501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.789501 (E_RNA) where: Base-Base interactions energy: -407.070 where: short stacking energy: -190.027 Base-Backbone interact. energy: 0.513 local terms energy: -197.232710 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -536.974908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.974908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.974908 (E_RNA) where: Base-Base interactions energy: -349.102 where: short stacking energy: -158.797 Base-Backbone interact. energy: -0.006 local terms energy: -187.866795 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -369.406444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.406444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.406444 (E_RNA) where: Base-Base interactions energy: -206.230 where: short stacking energy: -102.175 Base-Backbone interact. energy: -1.480 local terms energy: -161.696802 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -13.874 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: 194 Temperature: 1.250000 Total energy: -380.280143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.280143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.280143 (E_RNA) where: Base-Base interactions energy: -214.035 where: short stacking energy: -105.451 Base-Backbone interact. energy: -0.883 local terms energy: -165.361729 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -15.532 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: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -277.613074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.613074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.613074 (E_RNA) where: Base-Base interactions energy: -140.713 where: short stacking energy: -96.228 Base-Backbone interact. energy: -1.550 local terms energy: -135.349264 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -7.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -233.913650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.913650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.913650 (E_RNA) where: Base-Base interactions energy: -98.494 where: short stacking energy: -81.980 Base-Backbone interact. energy: 0.365 local terms energy: -135.785288 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -9.688 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: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -779.714983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.714983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.714983 (E_RNA) where: Base-Base interactions energy: -530.155 where: short stacking energy: -233.767 Base-Backbone interact. energy: -0.167 local terms energy: -249.392516 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -56.920 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -64.135 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: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -748.923359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.923359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.923359 (E_RNA) where: Base-Base interactions energy: -494.128 where: short stacking energy: -226.009 Base-Backbone interact. energy: -0.411 local terms energy: -254.383737 where: bonds (distance) C4'-P energy: -51.006 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -53.390 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -65.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -734.381403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.381403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.381403 (E_RNA) where: Base-Base interactions energy: -511.499 where: short stacking energy: -219.114 Base-Backbone interact. energy: 0.326 local terms energy: -223.208187 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -66.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -671.188326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.188326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.188326 (E_RNA) where: Base-Base interactions energy: -431.316 where: short stacking energy: -220.016 Base-Backbone interact. energy: -0.760 local terms energy: -239.111527 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -61.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -597.452361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.452361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.452361 (E_RNA) where: Base-Base interactions energy: -418.943 where: short stacking energy: -171.099 Base-Backbone interact. energy: -0.779 local terms energy: -177.730485 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -529.399942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.399942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.399942 (E_RNA) where: Base-Base interactions energy: -342.519 where: short stacking energy: -149.717 Base-Backbone interact. energy: -1.023 local terms energy: -185.858761 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -37.727 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: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -394.219236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.219236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.219236 (E_RNA) where: Base-Base interactions energy: -218.548 where: short stacking energy: -133.227 Base-Backbone interact. energy: -0.975 local terms energy: -174.697084 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -30.294 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: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -353.302390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.302390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.302390 (E_RNA) where: Base-Base interactions energy: -191.678 where: short stacking energy: -101.017 Base-Backbone interact. energy: 0.023 local terms energy: -161.647846 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -18.002 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: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -284.744776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.744776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.744776 (E_RNA) where: Base-Base interactions energy: -131.239 where: short stacking energy: -70.353 Base-Backbone interact. energy: -1.420 local terms energy: -152.085710 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -10.220 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: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -203.691718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.691718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.691718 (E_RNA) where: Base-Base interactions energy: -77.774 where: short stacking energy: -73.020 Base-Backbone interact. energy: -0.305 local terms energy: -125.612469 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: 0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -759.906700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.906700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.906700 (E_RNA) where: Base-Base interactions energy: -508.577 where: short stacking energy: -224.885 Base-Backbone interact. energy: -2.665 local terms energy: -248.664604 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -53.067 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -67.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -733.167474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.167474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.167474 (E_RNA) where: Base-Base interactions energy: -504.889 where: short stacking energy: -220.521 Base-Backbone interact. energy: -0.387 local terms energy: -227.891811 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -62.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -709.676976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.676976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.676976 (E_RNA) where: Base-Base interactions energy: -491.880 where: short stacking energy: -209.110 Base-Backbone interact. energy: 1.531 local terms energy: -219.328687 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -64.968 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: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -642.503452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.503452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.503452 (E_RNA) where: Base-Base interactions energy: -421.828 where: short stacking energy: -199.190 Base-Backbone interact. energy: -1.133 local terms energy: -219.542282 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -56.502 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: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -598.795641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.795641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.795641 (E_RNA) where: Base-Base interactions energy: -411.995 where: short stacking energy: -172.020 Base-Backbone interact. energy: -1.033 local terms energy: -185.767753 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -553.547059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.547059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.547059 (E_RNA) where: Base-Base interactions energy: -353.521 where: short stacking energy: -147.397 Base-Backbone interact. energy: -4.257 local terms energy: -195.769702 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -34.472 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: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -400.391314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.391314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.391314 (E_RNA) where: Base-Base interactions energy: -252.770 where: short stacking energy: -117.398 Base-Backbone interact. energy: 0.446 local terms energy: -148.067670 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -16.953 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: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -364.770196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.770196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.770196 (E_RNA) where: Base-Base interactions energy: -211.152 where: short stacking energy: -116.685 Base-Backbone interact. energy: -0.541 local terms energy: -153.077186 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -248.375084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.375084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.375084 (E_RNA) where: Base-Base interactions energy: -116.255 where: short stacking energy: -81.443 Base-Backbone interact. energy: 0.356 local terms energy: -132.475506 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -8.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -225.044375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.044375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.044375 (E_RNA) where: Base-Base interactions energy: -84.064 where: short stacking energy: -55.276 Base-Backbone interact. energy: 0.233 local terms energy: -141.213100 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -25.018 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: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -764.747275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.747275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.747275 (E_RNA) where: Base-Base interactions energy: -505.437 where: short stacking energy: -221.988 Base-Backbone interact. energy: -0.103 local terms energy: -259.207048 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -57.286 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -73.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -745.113188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.113188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.113188 (E_RNA) where: Base-Base interactions energy: -509.583 where: short stacking energy: -217.101 Base-Backbone interact. energy: -0.797 local terms energy: -234.732758 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -60.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -729.586893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.586893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.586893 (E_RNA) where: Base-Base interactions energy: -501.922 where: short stacking energy: -211.333 Base-Backbone interact. energy: -1.275 local terms energy: -226.389432 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -58.492 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: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -677.065741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.065741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.065741 (E_RNA) where: Base-Base interactions energy: -459.731 where: short stacking energy: -205.339 Base-Backbone interact. energy: -0.590 local terms energy: -216.744999 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -55.628 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: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -598.885695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.885695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.885695 (E_RNA) where: Base-Base interactions energy: -396.507 where: short stacking energy: -193.145 Base-Backbone interact. energy: -0.160 local terms energy: -202.218666 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -52.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -556.413970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.413970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.413970 (E_RNA) where: Base-Base interactions energy: -371.294 where: short stacking energy: -145.246 Base-Backbone interact. energy: -2.491 local terms energy: -182.628929 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -38.175 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: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -474.915989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.915989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.915989 (E_RNA) where: Base-Base interactions energy: -293.555 where: short stacking energy: -147.189 Base-Backbone interact. energy: -0.579 local terms energy: -180.781947 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -332.157891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.157891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.157891 (E_RNA) where: Base-Base interactions energy: -167.690 where: short stacking energy: -99.058 Base-Backbone interact. energy: 0.457 local terms energy: -164.925070 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -14.406 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: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -217.315156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.315156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.315156 (E_RNA) where: Base-Base interactions energy: -70.510 where: short stacking energy: -60.258 Base-Backbone interact. energy: -0.433 local terms energy: -146.371661 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -6.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -232.756156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.756156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.756156 (E_RNA) where: Base-Base interactions energy: -104.286 where: short stacking energy: -74.274 Base-Backbone interact. energy: -0.293 local terms energy: -128.177222 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -0.600 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: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -780.962993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.962993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.962993 (E_RNA) where: Base-Base interactions energy: -540.878 where: short stacking energy: -236.217 Base-Backbone interact. energy: -1.147 local terms energy: -238.938484 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -69.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -730.663454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.663454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.663454 (E_RNA) where: Base-Base interactions energy: -494.870 where: short stacking energy: -221.713 Base-Backbone interact. energy: -0.334 local terms energy: -235.458924 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -64.793 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: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -735.545594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.545594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.545594 (E_RNA) where: Base-Base interactions energy: -497.906 where: short stacking energy: -229.667 Base-Backbone interact. energy: 0.030 local terms energy: -237.669466 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -34.628 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: 198 Temperature: 1.050000 Total energy: -657.489774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.489774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.489774 (E_RNA) where: Base-Base interactions energy: -448.686 where: short stacking energy: -188.473 Base-Backbone interact. energy: -1.286 local terms energy: -207.517598 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -52.242 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: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -617.703008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.703008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.703008 (E_RNA) where: Base-Base interactions energy: -431.287 where: short stacking energy: -180.201 Base-Backbone interact. energy: -0.846 local terms energy: -185.570306 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -50.580 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: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -537.496488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.496488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.496488 (E_RNA) where: Base-Base interactions energy: -358.040 where: short stacking energy: -156.038 Base-Backbone interact. energy: 4.944 local terms energy: -184.399612 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -422.636727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.636727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.636727 (E_RNA) where: Base-Base interactions energy: -257.454 where: short stacking energy: -118.241 Base-Backbone interact. energy: -2.383 local terms energy: -162.799933 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -19.400 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: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -330.046200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.046200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.046200 (E_RNA) where: Base-Base interactions energy: -182.054 where: short stacking energy: -117.465 Base-Backbone interact. energy: 0.403 local terms energy: -148.395312 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -29.956 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: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -256.383810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.383810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.383810 (E_RNA) where: Base-Base interactions energy: -124.757 where: short stacking energy: -71.267 Base-Backbone interact. energy: -0.909 local terms energy: -130.717959 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -1.738 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: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -225.179698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.179698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.179698 (E_RNA) where: Base-Base interactions energy: -96.126 where: short stacking energy: -68.087 Base-Backbone interact. energy: -0.544 local terms energy: -128.508944 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -11.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -771.033140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.033140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.033140 (E_RNA) where: Base-Base interactions energy: -533.397 where: short stacking energy: -230.807 Base-Backbone interact. energy: -0.977 local terms energy: -236.658911 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -41.835 tors. eta vs tors. theta energy: -70.634 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: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -730.403731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.403731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.403731 (E_RNA) where: Base-Base interactions energy: -500.207 where: short stacking energy: -232.814 Base-Backbone interact. energy: -1.343 local terms energy: -228.853515 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -64.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -709.455119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.455119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.455119 (E_RNA) where: Base-Base interactions energy: -469.461 where: short stacking energy: -204.418 Base-Backbone interact. energy: -0.756 local terms energy: -239.237472 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -59.416 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: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -675.556736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.556736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.556736 (E_RNA) where: Base-Base interactions energy: -444.760 where: short stacking energy: -207.643 Base-Backbone interact. energy: -1.048 local terms energy: -229.749565 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -58.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -630.555171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.555171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.555171 (E_RNA) where: Base-Base interactions energy: -426.756 where: short stacking energy: -169.588 Base-Backbone interact. energy: -1.784 local terms energy: -202.014303 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -51.817 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: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -542.184907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.184907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.184907 (E_RNA) where: Base-Base interactions energy: -364.446 where: short stacking energy: -146.984 Base-Backbone interact. energy: 0.390 local terms energy: -178.128920 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -29.433 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: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -400.378987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.378987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.378987 (E_RNA) where: Base-Base interactions energy: -230.042 where: short stacking energy: -102.665 Base-Backbone interact. energy: 0.250 local terms energy: -170.586518 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -12.614 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: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -394.363381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.363381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.363381 (E_RNA) where: Base-Base interactions energy: -228.608 where: short stacking energy: -101.013 Base-Backbone interact. energy: -0.818 local terms energy: -164.937984 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -11.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -308.391021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.391021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.391021 (E_RNA) where: Base-Base interactions energy: -164.968 where: short stacking energy: -88.504 Base-Backbone interact. energy: -0.471 local terms energy: -142.952248 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -3.733 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: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -274.038189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.038189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.038189 (E_RNA) where: Base-Base interactions energy: -130.238 where: short stacking energy: -76.214 Base-Backbone interact. energy: -0.961 local terms energy: -142.839225 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -10.279 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: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -771.927029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.927029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.927029 (E_RNA) where: Base-Base interactions energy: -518.910 where: short stacking energy: -220.158 Base-Backbone interact. energy: 0.981 local terms energy: -253.997875 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -52.648 flat angles P-C4'-P energy: -38.359 tors. eta vs tors. theta energy: -67.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -729.560240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.560240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.560240 (E_RNA) where: Base-Base interactions energy: -493.618 where: short stacking energy: -222.005 Base-Backbone interact. energy: -1.468 local terms energy: -234.474100 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -65.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -678.271006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.271006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.271006 (E_RNA) where: Base-Base interactions energy: -458.539 where: short stacking energy: -206.402 Base-Backbone interact. energy: -1.077 local terms energy: -218.654492 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -63.877 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: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -672.082312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.082312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.082312 (E_RNA) where: Base-Base interactions energy: -463.204 where: short stacking energy: -211.835 Base-Backbone interact. energy: -0.916 local terms energy: -207.962146 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -67.359 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: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -622.452390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.452390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.452390 (E_RNA) where: Base-Base interactions energy: -421.122 where: short stacking energy: -186.131 Base-Backbone interact. energy: -0.403 local terms energy: -200.927786 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -50.915 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: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -562.282739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.282739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.282739 (E_RNA) where: Base-Base interactions energy: -373.254 where: short stacking energy: -148.745 Base-Backbone interact. energy: -0.788 local terms energy: -188.240600 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -410.924363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.924363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.924363 (E_RNA) where: Base-Base interactions energy: -236.538 where: short stacking energy: -117.242 Base-Backbone interact. energy: -2.450 local terms energy: -171.936531 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -17.360 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: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -359.477333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.477333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.477333 (E_RNA) where: Base-Base interactions energy: -220.297 where: short stacking energy: -110.957 Base-Backbone interact. energy: 2.716 local terms energy: -141.896666 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -296.168455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.168455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.168455 (E_RNA) where: Base-Base interactions energy: -169.547 where: short stacking energy: -86.507 Base-Backbone interact. energy: -0.781 local terms energy: -125.840966 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -8.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -253.353630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.353630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.353630 (E_RNA) where: Base-Base interactions energy: -121.443 where: short stacking energy: -71.005 Base-Backbone interact. energy: 0.457 local terms energy: -132.367925 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -2.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -800.622236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.622236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.622236 (E_RNA) where: Base-Base interactions energy: -552.134 where: short stacking energy: -234.127 Base-Backbone interact. energy: -1.304 local terms energy: -247.184483 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -53.570 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -63.398 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: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -735.328337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.328337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.328337 (E_RNA) where: Base-Base interactions energy: -489.771 where: short stacking energy: -229.320 Base-Backbone interact. energy: -0.154 local terms energy: -245.403600 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -64.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -704.910116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.910116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.910116 (E_RNA) where: Base-Base interactions energy: -471.322 where: short stacking energy: -209.207 Base-Backbone interact. energy: -1.074 local terms energy: -232.513709 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -66.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -663.686915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.686915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.686915 (E_RNA) where: Base-Base interactions energy: -445.749 where: short stacking energy: -210.107 Base-Backbone interact. energy: -0.443 local terms energy: -217.494873 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -55.027 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -52.866 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: 201 Temperature: 1.100000 Total energy: -639.088419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.088419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.088419 (E_RNA) where: Base-Base interactions energy: -427.073 where: short stacking energy: -201.388 Base-Backbone interact. energy: -0.243 local terms energy: -211.773074 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -63.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -580.288545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.288545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.288545 (E_RNA) where: Base-Base interactions energy: -399.298 where: short stacking energy: -170.387 Base-Backbone interact. energy: 0.560 local terms energy: -181.551022 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -36.786 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: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -368.154600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.154600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.154600 (E_RNA) where: Base-Base interactions energy: -219.732 where: short stacking energy: -94.659 Base-Backbone interact. energy: -1.539 local terms energy: -146.883720 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -4.629 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: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -274.000744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.000744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.000744 (E_RNA) where: Base-Base interactions energy: -125.561 where: short stacking energy: -88.880 Base-Backbone interact. energy: 2.145 local terms energy: -150.584906 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -10.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -278.425983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.425983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.425983 (E_RNA) where: Base-Base interactions energy: -124.847 where: short stacking energy: -80.980 Base-Backbone interact. energy: -1.753 local terms energy: -151.825275 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: 1.242 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: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -207.791580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.791580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.791580 (E_RNA) where: Base-Base interactions energy: -76.359 where: short stacking energy: -69.922 Base-Backbone interact. energy: 0.970 local terms energy: -132.402744 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -22.439 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: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -784.049263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.049263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.049263 (E_RNA) where: Base-Base interactions energy: -524.050 where: short stacking energy: -223.541 Base-Backbone interact. energy: -0.896 local terms energy: -259.103107 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -67.486 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: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -731.786833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.786833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.786833 (E_RNA) where: Base-Base interactions energy: -491.401 where: short stacking energy: -225.587 Base-Backbone interact. energy: -0.238 local terms energy: -240.147295 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -54.275 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -60.276 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: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -674.662082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.662082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.662082 (E_RNA) where: Base-Base interactions energy: -437.640 where: short stacking energy: -199.274 Base-Backbone interact. energy: -1.042 local terms energy: -235.979880 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -54.387 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: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -672.529719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.529719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.529719 (E_RNA) where: Base-Base interactions energy: -458.896 where: short stacking energy: -211.909 Base-Backbone interact. energy: -0.327 local terms energy: -213.306295 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -61.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -611.308356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.308356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.308356 (E_RNA) where: Base-Base interactions energy: -413.830 where: short stacking energy: -173.804 Base-Backbone interact. energy: 0.697 local terms energy: -198.175483 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -38.920 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: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -623.371320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.371320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.371320 (E_RNA) where: Base-Base interactions energy: -427.891 where: short stacking energy: -201.716 Base-Backbone interact. energy: 1.878 local terms energy: -197.358679 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -23.092 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: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -434.537082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.537082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.537082 (E_RNA) where: Base-Base interactions energy: -255.665 where: short stacking energy: -106.808 Base-Backbone interact. energy: -0.458 local terms energy: -178.414365 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -25.036 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: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -228.006328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.006328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.006328 (E_RNA) where: Base-Base interactions energy: -84.461 where: short stacking energy: -62.073 Base-Backbone interact. energy: 2.460 local terms energy: -146.005238 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: 1.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -268.395057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.395057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.395057 (E_RNA) where: Base-Base interactions energy: -127.401 where: short stacking energy: -83.762 Base-Backbone interact. energy: -2.087 local terms energy: -138.907087 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: 2.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -198.849049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.849049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.849049 (E_RNA) where: Base-Base interactions energy: -75.171 where: short stacking energy: -63.563 Base-Backbone interact. energy: -0.357 local terms energy: -123.321367 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -1.072 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: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -780.240585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.240585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.240585 (E_RNA) where: Base-Base interactions energy: -532.982 where: short stacking energy: -235.701 Base-Backbone interact. energy: -1.760 local terms energy: -245.498388 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -63.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -709.604193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.604193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.604193 (E_RNA) where: Base-Base interactions energy: -482.394 where: short stacking energy: -219.957 Base-Backbone interact. energy: -1.665 local terms energy: -225.545061 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -26.903 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: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -716.904046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.904046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.904046 (E_RNA) where: Base-Base interactions energy: -499.638 where: short stacking energy: -223.569 Base-Backbone interact. energy: 0.927 local terms energy: -218.192921 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -65.717 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: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -674.395925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.395925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.395925 (E_RNA) where: Base-Base interactions energy: -449.811 where: short stacking energy: -196.036 Base-Backbone interact. energy: -0.231 local terms energy: -224.353915 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -61.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -577.315578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.315578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.315578 (E_RNA) where: Base-Base interactions energy: -378.883 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.366 local terms energy: -198.066111 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -614.511643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.511643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.511643 (E_RNA) where: Base-Base interactions energy: -415.979 where: short stacking energy: -192.134 Base-Backbone interact. energy: 0.240 local terms energy: -198.772356 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -454.988995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.988995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.988995 (E_RNA) where: Base-Base interactions energy: -270.906 where: short stacking energy: -136.844 Base-Backbone interact. energy: 1.364 local terms energy: -185.446703 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -28.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -255.466134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.466134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.466134 (E_RNA) where: Base-Base interactions energy: -120.211 where: short stacking energy: -78.210 Base-Backbone interact. energy: 0.400 local terms energy: -135.655787 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -12.673 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: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -214.531237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.531237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.531237 (E_RNA) where: Base-Base interactions energy: -97.063 where: short stacking energy: -85.128 Base-Backbone interact. energy: 1.239 local terms energy: -118.707772 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -5.636 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: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -225.282754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.282754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.282754 (E_RNA) where: Base-Base interactions energy: -86.122 where: short stacking energy: -72.973 Base-Backbone interact. energy: -1.182 local terms energy: -137.978875 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -2.435 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: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -788.416383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.416383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.416383 (E_RNA) where: Base-Base interactions energy: -544.490 where: short stacking energy: -238.860 Base-Backbone interact. energy: -3.862 local terms energy: -240.063480 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -67.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -722.669496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.669496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.669496 (E_RNA) where: Base-Base interactions energy: -490.991 where: short stacking energy: -223.680 Base-Backbone interact. energy: -2.080 local terms energy: -229.597738 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -65.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -696.586623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.586623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.586623 (E_RNA) where: Base-Base interactions energy: -471.876 where: short stacking energy: -209.353 Base-Backbone interact. energy: 1.147 local terms energy: -225.857073 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -57.476 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: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -681.861848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.861848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.861848 (E_RNA) where: Base-Base interactions energy: -457.136 where: short stacking energy: -204.788 Base-Backbone interact. energy: -1.197 local terms energy: -223.529205 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -63.098 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: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -669.056544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.056544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.056544 (E_RNA) where: Base-Base interactions energy: -452.191 where: short stacking energy: -195.967 Base-Backbone interact. energy: -0.043 local terms energy: -216.823192 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -63.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -566.458465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.458465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.458465 (E_RNA) where: Base-Base interactions energy: -358.696 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.048 local terms energy: -207.714578 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -52.086 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: 204 Temperature: 1.200000 Total energy: -445.468707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.468707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.468707 (E_RNA) where: Base-Base interactions energy: -253.389 where: short stacking energy: -122.928 Base-Backbone interact. energy: -1.335 local terms energy: -190.745329 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -24.559 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: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -226.288288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.288288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.288288 (E_RNA) where: Base-Base interactions energy: -73.267 where: short stacking energy: -55.282 Base-Backbone interact. energy: -0.901 local terms energy: -152.120121 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: 5.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -239.457379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.457379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.457379 (E_RNA) where: Base-Base interactions energy: -95.977 where: short stacking energy: -84.355 Base-Backbone interact. energy: -0.438 local terms energy: -143.043006 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -3.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -189.003426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.003426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.003426 (E_RNA) where: Base-Base interactions energy: -47.333 where: short stacking energy: -39.631 Base-Backbone interact. energy: -1.311 local terms energy: -140.359742 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -0.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -774.478793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.478793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.478793 (E_RNA) where: Base-Base interactions energy: -528.483 where: short stacking energy: -240.491 Base-Backbone interact. energy: -0.910 local terms energy: -245.085664 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -53.545 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -71.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -753.387737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.387737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.387737 (E_RNA) where: Base-Base interactions energy: -507.864 where: short stacking energy: -223.620 Base-Backbone interact. energy: -0.626 local terms energy: -244.897885 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -48.966 flat angles P-C4'-P energy: -40.461 tors. eta vs tors. theta energy: -63.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -679.993885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.993885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.993885 (E_RNA) where: Base-Base interactions energy: -455.486 where: short stacking energy: -210.122 Base-Backbone interact. energy: -1.422 local terms energy: -223.086126 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -53.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -669.408141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.408141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.408141 (E_RNA) where: Base-Base interactions energy: -456.159 where: short stacking energy: -206.743 Base-Backbone interact. energy: 0.718 local terms energy: -213.966858 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -59.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -664.801229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.801229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.801229 (E_RNA) where: Base-Base interactions energy: -447.825 where: short stacking energy: -210.617 Base-Backbone interact. energy: 0.784 local terms energy: -217.760695 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -32.251 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: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -557.039960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.039960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.039960 (E_RNA) where: Base-Base interactions energy: -368.383 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.375 local terms energy: -188.281776 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -47.098 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -38.586 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: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -444.008584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.008584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.008584 (E_RNA) where: Base-Base interactions energy: -287.980 where: short stacking energy: -121.671 Base-Backbone interact. energy: -1.478 local terms energy: -154.550146 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -244.513491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.513491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.513491 (E_RNA) where: Base-Base interactions energy: -105.786 where: short stacking energy: -59.244 Base-Backbone interact. energy: -0.831 local terms energy: -137.896740 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: 3.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -221.284656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.284656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.284656 (E_RNA) where: Base-Base interactions energy: -88.920 where: short stacking energy: -74.261 Base-Backbone interact. energy: -0.686 local terms energy: -131.678811 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: 0.844 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: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -194.017449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.017449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.017449 (E_RNA) where: Base-Base interactions energy: -62.064 where: short stacking energy: -53.093 Base-Backbone interact. energy: -0.951 local terms energy: -131.002468 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: 9.272 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: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -777.600115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.600115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.600115 (E_RNA) where: Base-Base interactions energy: -523.163 where: short stacking energy: -236.384 Base-Backbone interact. energy: -2.628 local terms energy: -251.809096 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -53.522 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -69.265 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: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -730.070195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.070195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.070195 (E_RNA) where: Base-Base interactions energy: -509.313 where: short stacking energy: -233.462 Base-Backbone interact. energy: -0.887 local terms energy: -219.869933 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -45.250 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -64.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -709.302659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.302659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.302659 (E_RNA) where: Base-Base interactions energy: -473.602 where: short stacking energy: -225.202 Base-Backbone interact. energy: 0.310 local terms energy: -236.011170 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -36.455 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: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -683.604228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.604228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.604228 (E_RNA) where: Base-Base interactions energy: -450.084 where: short stacking energy: -200.590 Base-Backbone interact. energy: -0.180 local terms energy: -233.340177 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -55.785 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -62.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -666.978781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.978781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.978781 (E_RNA) where: Base-Base interactions energy: -454.261 where: short stacking energy: -212.416 Base-Backbone interact. energy: 0.199 local terms energy: -212.916316 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -59.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -599.180316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.180316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.180316 (E_RNA) where: Base-Base interactions energy: -393.493 where: short stacking energy: -182.168 Base-Backbone interact. energy: -1.153 local terms energy: -204.533973 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -408.298128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.298128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.298128 (E_RNA) where: Base-Base interactions energy: -250.152 where: short stacking energy: -129.430 Base-Backbone interact. energy: 1.070 local terms energy: -159.216807 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -19.635 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: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -272.155876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.155876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.155876 (E_RNA) where: Base-Base interactions energy: -130.025 where: short stacking energy: -77.026 Base-Backbone interact. energy: -1.142 local terms energy: -140.988204 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -5.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -221.440540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.440540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.440540 (E_RNA) where: Base-Base interactions energy: -102.526 where: short stacking energy: -62.581 Base-Backbone interact. energy: 0.358 local terms energy: -119.272938 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: 3.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -201.284953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.284953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.284953 (E_RNA) where: Base-Base interactions energy: -88.960 where: short stacking energy: -50.899 Base-Backbone interact. energy: -3.038 local terms energy: -109.287058 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: 15.723 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: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -748.133366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.133366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.133366 (E_RNA) where: Base-Base interactions energy: -503.657 where: short stacking energy: -231.187 Base-Backbone interact. energy: -2.318 local terms energy: -242.158728 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -71.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -729.108431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.108431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.108431 (E_RNA) where: Base-Base interactions energy: -495.783 where: short stacking energy: -224.137 Base-Backbone interact. energy: -1.010 local terms energy: -232.315994 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -51.590 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -65.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -716.486308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.486308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.486308 (E_RNA) where: Base-Base interactions energy: -474.533 where: short stacking energy: -213.026 Base-Backbone interact. energy: -0.597 local terms energy: -241.355398 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -62.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -692.082252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.082252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.082252 (E_RNA) where: Base-Base interactions energy: -470.484 where: short stacking energy: -210.344 Base-Backbone interact. energy: -0.270 local terms energy: -221.328186 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -30.433 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: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -664.993472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.993472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.993472 (E_RNA) where: Base-Base interactions energy: -444.444 where: short stacking energy: -190.974 Base-Backbone interact. energy: -0.590 local terms energy: -219.959551 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -56.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -595.130699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.130699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.130699 (E_RNA) where: Base-Base interactions energy: -375.946 where: short stacking energy: -177.783 Base-Backbone interact. energy: -0.922 local terms energy: -218.261939 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -46.823 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: 207 Temperature: 1.200000 Total energy: -519.053862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.053862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.053862 (E_RNA) where: Base-Base interactions energy: -342.166 where: short stacking energy: -146.923 Base-Backbone interact. energy: -0.372 local terms energy: -176.516174 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -291.197651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.197651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.197651 (E_RNA) where: Base-Base interactions energy: -141.030 where: short stacking energy: -74.194 Base-Backbone interact. energy: -0.513 local terms energy: -149.655087 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -7.737 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: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -268.177094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.177094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.177094 (E_RNA) where: Base-Base interactions energy: -139.048 where: short stacking energy: -78.400 Base-Backbone interact. energy: -0.875 local terms energy: -128.254031 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -0.311 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: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -192.988770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.988770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.988770 (E_RNA) where: Base-Base interactions energy: -82.367 where: short stacking energy: -82.221 Base-Backbone interact. energy: -0.581 local terms energy: -110.041513 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -1.443 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: 208 Temperature: 0.900000 Total energy: -743.707387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.707387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.707387 (E_RNA) where: Base-Base interactions energy: -499.936 where: short stacking energy: -234.881 Base-Backbone interact. energy: -2.606 local terms energy: -241.165337 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -50.834 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -67.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -732.754122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.754122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.754122 (E_RNA) where: Base-Base interactions energy: -498.575 where: short stacking energy: -207.770 Base-Backbone interact. energy: -3.048 local terms energy: -231.130952 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -35.386 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: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -714.111475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.111475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.111475 (E_RNA) where: Base-Base interactions energy: -469.984 where: short stacking energy: -210.178 Base-Backbone interact. energy: -2.201 local terms energy: -241.926506 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -56.629 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: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -707.515482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.515482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.515482 (E_RNA) where: Base-Base interactions energy: -485.584 where: short stacking energy: -218.985 Base-Backbone interact. energy: -1.860 local terms energy: -220.071182 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -58.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -637.914094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.914094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.914094 (E_RNA) where: Base-Base interactions energy: -417.785 where: short stacking energy: -189.937 Base-Backbone interact. energy: -0.230 local terms energy: -219.899202 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -49.605 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -33.900 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: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -581.324257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.324257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.324257 (E_RNA) where: Base-Base interactions energy: -389.410 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.662 local terms energy: -191.252237 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -40.499 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: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -515.024413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.024413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.024413 (E_RNA) where: Base-Base interactions energy: -340.496 where: short stacking energy: -139.778 Base-Backbone interact. energy: -0.637 local terms energy: -173.891067 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -354.354872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.354872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.354872 (E_RNA) where: Base-Base interactions energy: -209.174 where: short stacking energy: -102.491 Base-Backbone interact. energy: 0.149 local terms energy: -145.330200 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -11.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -280.262070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.262070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.262070 (E_RNA) where: Base-Base interactions energy: -125.172 where: short stacking energy: -111.164 Base-Backbone interact. energy: 0.244 local terms energy: -155.334201 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -20.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -214.219429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.219429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.219429 (E_RNA) where: Base-Base interactions energy: -88.263 where: short stacking energy: -49.640 Base-Backbone interact. energy: -1.623 local terms energy: -124.333370 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: 9.975 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: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -744.715150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.715150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.715150 (E_RNA) where: Base-Base interactions energy: -501.045 where: short stacking energy: -234.454 Base-Backbone interact. energy: -0.901 local terms energy: -242.769059 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -68.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -750.117716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.117716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.117716 (E_RNA) where: Base-Base interactions energy: -520.213 where: short stacking energy: -216.883 Base-Backbone interact. energy: -0.400 local terms energy: -229.504630 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -64.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -703.958919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.958919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.958919 (E_RNA) where: Base-Base interactions energy: -465.297 where: short stacking energy: -210.962 Base-Backbone interact. energy: -0.779 local terms energy: -237.882823 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -51.223 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -62.544 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: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -713.031056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.031056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.031056 (E_RNA) where: Base-Base interactions energy: -486.357 where: short stacking energy: -218.389 Base-Backbone interact. energy: -1.346 local terms energy: -225.327619 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -57.706 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: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -655.784469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.784469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.784469 (E_RNA) where: Base-Base interactions energy: -426.949 where: short stacking energy: -200.471 Base-Backbone interact. energy: -0.011 local terms energy: -228.825255 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -59.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -571.888081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.888081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.888081 (E_RNA) where: Base-Base interactions energy: -381.181 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.864 local terms energy: -189.842291 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -519.373623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.373623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.373623 (E_RNA) where: Base-Base interactions energy: -344.747 where: short stacking energy: -158.438 Base-Backbone interact. energy: -1.328 local terms energy: -173.298392 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -42.703 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: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -320.298686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.298686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.298686 (E_RNA) where: Base-Base interactions energy: -166.732 where: short stacking energy: -96.014 Base-Backbone interact. energy: -1.559 local terms energy: -152.007543 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -234.824275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.824275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.824275 (E_RNA) where: Base-Base interactions energy: -96.397 where: short stacking energy: -81.670 Base-Backbone interact. energy: 2.107 local terms energy: -140.533797 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -6.409 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: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -248.557001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.557001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.557001 (E_RNA) where: Base-Base interactions energy: -94.286 where: short stacking energy: -78.408 Base-Backbone interact. energy: -0.582 local terms energy: -153.688349 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -5.056 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: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -754.593671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.593671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.593671 (E_RNA) where: Base-Base interactions energy: -516.653 where: short stacking energy: -227.985 Base-Backbone interact. energy: 0.451 local terms energy: -238.391819 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -61.105 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: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -726.756690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.756690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.756690 (E_RNA) where: Base-Base interactions energy: -489.432 where: short stacking energy: -215.740 Base-Backbone interact. energy: -0.430 local terms energy: -236.894792 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -58.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -711.709857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.709857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.709857 (E_RNA) where: Base-Base interactions energy: -495.710 where: short stacking energy: -197.323 Base-Backbone interact. energy: -1.567 local terms energy: -214.433723 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -53.086 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: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -685.811137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.811137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.811137 (E_RNA) where: Base-Base interactions energy: -462.372 where: short stacking energy: -192.648 Base-Backbone interact. energy: -0.218 local terms energy: -223.221048 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -58.206 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: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -653.397637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.397637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.397637 (E_RNA) where: Base-Base interactions energy: -421.256 where: short stacking energy: -197.638 Base-Backbone interact. energy: -0.505 local terms energy: -231.636632 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -58.686 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: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -599.107922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.107922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.107922 (E_RNA) where: Base-Base interactions energy: -403.142 where: short stacking energy: -177.241 Base-Backbone interact. energy: -1.229 local terms energy: -194.736025 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -48.282 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: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -488.658034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.658034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.658034 (E_RNA) where: Base-Base interactions energy: -323.747 where: short stacking energy: -135.406 Base-Backbone interact. energy: 0.698 local terms energy: -165.609126 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -22.693 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: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -255.204002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.204002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.204002 (E_RNA) where: Base-Base interactions energy: -100.137 where: short stacking energy: -76.325 Base-Backbone interact. energy: -1.168 local terms energy: -153.898562 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -11.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -199.985855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.985855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.985855 (E_RNA) where: Base-Base interactions energy: -66.838 where: short stacking energy: -59.971 Base-Backbone interact. energy: 0.418 local terms energy: -133.565827 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: 1.683 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: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -203.821519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.821519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.821519 (E_RNA) where: Base-Base interactions energy: -71.906 where: short stacking energy: -69.490 Base-Backbone interact. energy: 0.560 local terms energy: -132.475789 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: 3.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -755.118740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.118740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.118740 (E_RNA) where: Base-Base interactions energy: -502.995 where: short stacking energy: -230.325 Base-Backbone interact. energy: 0.033 local terms energy: -252.156632 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -54.131 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -66.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -737.361975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.361975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.361975 (E_RNA) where: Base-Base interactions energy: -506.759 where: short stacking energy: -214.428 Base-Backbone interact. energy: 0.822 local terms energy: -231.425385 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -46.893 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -59.671 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: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -718.581434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.581434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.581434 (E_RNA) where: Base-Base interactions energy: -486.396 where: short stacking energy: -208.309 Base-Backbone interact. energy: -0.135 local terms energy: -232.050695 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -59.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -665.601547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.601547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.601547 (E_RNA) where: Base-Base interactions energy: -439.775 where: short stacking energy: -195.099 Base-Backbone interact. energy: -0.768 local terms energy: -225.058508 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -57.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -660.749617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.749617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.749617 (E_RNA) where: Base-Base interactions energy: -433.315 where: short stacking energy: -197.822 Base-Backbone interact. energy: -0.235 local terms energy: -227.200492 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -64.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -630.530711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.530711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.530711 (E_RNA) where: Base-Base interactions energy: -436.479 where: short stacking energy: -185.333 Base-Backbone interact. energy: -0.713 local terms energy: -193.339455 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -25.141 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: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -432.491756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.491756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.491756 (E_RNA) where: Base-Base interactions energy: -275.917 where: short stacking energy: -112.658 Base-Backbone interact. energy: -0.017 local terms energy: -156.558206 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -339.915952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.915952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.915952 (E_RNA) where: Base-Base interactions energy: -200.353 where: short stacking energy: -118.261 Base-Backbone interact. energy: 2.829 local terms energy: -142.392050 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -27.396 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: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -220.341886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.341886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.341886 (E_RNA) where: Base-Base interactions energy: -91.733 where: short stacking energy: -72.638 Base-Backbone interact. energy: 2.165 local terms energy: -130.773148 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -1.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -204.458642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.458642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.458642 (E_RNA) where: Base-Base interactions energy: -94.070 where: short stacking energy: -60.333 Base-Backbone interact. energy: 0.775 local terms energy: -111.163073 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: 2.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -728.797707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.797707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.797707 (E_RNA) where: Base-Base interactions energy: -488.397 where: short stacking energy: -210.640 Base-Backbone interact. energy: -2.561 local terms energy: -237.840084 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -56.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -733.283976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.283976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.283976 (E_RNA) where: Base-Base interactions energy: -505.826 where: short stacking energy: -218.922 Base-Backbone interact. energy: -0.493 local terms energy: -226.965509 where: bonds (distance) C4'-P energy: -44.513 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -64.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -720.206694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.206694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.206694 (E_RNA) where: Base-Base interactions energy: -486.955 where: short stacking energy: -225.569 Base-Backbone interact. energy: 0.053 local terms energy: -233.305145 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -61.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -653.808305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.808305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.808305 (E_RNA) where: Base-Base interactions energy: -442.289 where: short stacking energy: -207.266 Base-Backbone interact. energy: -2.388 local terms energy: -209.131433 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -25.321 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: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -630.309834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.309834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.309834 (E_RNA) where: Base-Base interactions energy: -417.182 where: short stacking energy: -181.568 Base-Backbone interact. energy: 0.267 local terms energy: -213.395158 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -39.332 tors. eta vs tors. theta energy: -52.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -620.104014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.104014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.104014 (E_RNA) where: Base-Base interactions energy: -390.795 where: short stacking energy: -188.327 Base-Backbone interact. energy: -1.340 local terms energy: -227.968275 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -58.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -447.213162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.213162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.213162 (E_RNA) where: Base-Base interactions energy: -275.201 where: short stacking energy: -125.384 Base-Backbone interact. energy: -2.071 local terms energy: -169.942126 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -32.826 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: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -356.432942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.432942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.432942 (E_RNA) where: Base-Base interactions energy: -220.394 where: short stacking energy: -97.780 Base-Backbone interact. energy: 0.130 local terms energy: -136.169217 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -15.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -206.523544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.523544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.523544 (E_RNA) where: Base-Base interactions energy: -86.893 where: short stacking energy: -63.157 Base-Backbone interact. energy: 0.586 local terms energy: -120.216148 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: 4.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -193.744444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.744444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.744444 (E_RNA) where: Base-Base interactions energy: -62.467 where: short stacking energy: -55.946 Base-Backbone interact. energy: -0.991 local terms energy: -130.286533 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: 4.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -719.176565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.176565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.176565 (E_RNA) where: Base-Base interactions energy: -504.146 where: short stacking energy: -200.153 Base-Backbone interact. energy: -1.112 local terms energy: -213.919263 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -54.569 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: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -747.374002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.374002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.374002 (E_RNA) where: Base-Base interactions energy: -511.243 where: short stacking energy: -224.196 Base-Backbone interact. energy: 0.253 local terms energy: -236.384543 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -61.361 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: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -716.829273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.829273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.829273 (E_RNA) where: Base-Base interactions energy: -492.300 where: short stacking energy: -218.349 Base-Backbone interact. energy: -1.206 local terms energy: -223.322977 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -51.386 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -54.575 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: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -686.000212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.000212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.000212 (E_RNA) where: Base-Base interactions energy: -467.715 where: short stacking energy: -216.125 Base-Backbone interact. energy: -0.975 local terms energy: -217.310471 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -52.710 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: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -622.902824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.902824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.902824 (E_RNA) where: Base-Base interactions energy: -422.415 where: short stacking energy: -184.204 Base-Backbone interact. energy: -1.767 local terms energy: -198.720400 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -52.678 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: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -612.438604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.438604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.438604 (E_RNA) where: Base-Base interactions energy: -406.180 where: short stacking energy: -200.987 Base-Backbone interact. energy: 0.408 local terms energy: -206.666457 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -54.625 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: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -472.081427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.081427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.081427 (E_RNA) where: Base-Base interactions energy: -287.860 where: short stacking energy: -132.291 Base-Backbone interact. energy: 0.532 local terms energy: -184.753332 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -36.558 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: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -377.747485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.747485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.747485 (E_RNA) where: Base-Base interactions energy: -219.500 where: short stacking energy: -119.456 Base-Backbone interact. energy: -0.291 local terms energy: -157.957115 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -21.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -229.064014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.064014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.064014 (E_RNA) where: Base-Base interactions energy: -102.389 where: short stacking energy: -79.408 Base-Backbone interact. energy: 0.173 local terms energy: -126.847263 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -5.394 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: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -208.538465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.538465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.538465 (E_RNA) where: Base-Base interactions energy: -74.916 where: short stacking energy: -48.033 Base-Backbone interact. energy: -1.881 local terms energy: -131.741179 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: 6.458 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: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -761.889914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.889914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.889914 (E_RNA) where: Base-Base interactions energy: -526.273 where: short stacking energy: -223.706 Base-Backbone interact. energy: -2.093 local terms energy: -233.523312 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -38.098 tors. eta vs tors. theta energy: -61.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -710.466996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.466996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.466996 (E_RNA) where: Base-Base interactions energy: -479.973 where: short stacking energy: -214.766 Base-Backbone interact. energy: -0.619 local terms energy: -229.875576 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -34.354 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: 214 Temperature: 1.000000 Total energy: -687.824393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.824393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.824393 (E_RNA) where: Base-Base interactions energy: -461.363 where: short stacking energy: -200.442 Base-Backbone interact. energy: -0.635 local terms energy: -225.826713 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -57.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -713.484864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.484864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.484864 (E_RNA) where: Base-Base interactions energy: -480.152 where: short stacking energy: -216.316 Base-Backbone interact. energy: -2.336 local terms energy: -230.996580 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -57.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -650.293446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.293446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.293446 (E_RNA) where: Base-Base interactions energy: -429.659 where: short stacking energy: -201.934 Base-Backbone interact. energy: 0.778 local terms energy: -221.413280 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -52.061 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -52.742 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: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -618.006195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.006195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.006195 (E_RNA) where: Base-Base interactions energy: -420.063 where: short stacking energy: -175.705 Base-Backbone interact. energy: 3.086 local terms energy: -201.029274 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -484.239611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.239611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.239611 (E_RNA) where: Base-Base interactions energy: -311.646 where: short stacking energy: -132.681 Base-Backbone interact. energy: 0.881 local terms energy: -173.475505 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -26.464 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: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -370.973157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.973157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.973157 (E_RNA) where: Base-Base interactions energy: -213.547 where: short stacking energy: -109.922 Base-Backbone interact. energy: -1.552 local terms energy: -155.874183 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -15.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -233.407822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.407822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.407822 (E_RNA) where: Base-Base interactions energy: -99.482 where: short stacking energy: -67.648 Base-Backbone interact. energy: -1.572 local terms energy: -132.354544 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -0.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -201.074321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.074321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.074321 (E_RNA) where: Base-Base interactions energy: -84.722 where: short stacking energy: -74.786 Base-Backbone interact. energy: -0.725 local terms energy: -115.626997 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -754.303842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.303842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.303842 (E_RNA) where: Base-Base interactions energy: -524.293 where: short stacking energy: -233.572 Base-Backbone interact. energy: 0.646 local terms energy: -230.655985 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -63.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -734.989613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.989613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.989613 (E_RNA) where: Base-Base interactions energy: -511.692 where: short stacking energy: -214.177 Base-Backbone interact. energy: -0.525 local terms energy: -222.772548 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -58.139 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: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -693.092454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.092454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.092454 (E_RNA) where: Base-Base interactions energy: -469.673 where: short stacking energy: -220.217 Base-Backbone interact. energy: -1.448 local terms energy: -221.971712 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -59.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -705.445185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.445185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.445185 (E_RNA) where: Base-Base interactions energy: -481.683 where: short stacking energy: -210.203 Base-Backbone interact. energy: -2.075 local terms energy: -221.687463 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -33.388 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: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -637.655037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.655037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.655037 (E_RNA) where: Base-Base interactions energy: -420.561 where: short stacking energy: -189.102 Base-Backbone interact. energy: -1.570 local terms energy: -215.523533 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -610.344313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.344313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.344313 (E_RNA) where: Base-Base interactions energy: -407.447 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.248 local terms energy: -202.649146 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -44.111 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: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -408.827832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.827832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.827832 (E_RNA) where: Base-Base interactions energy: -233.347 where: short stacking energy: -121.015 Base-Backbone interact. energy: -1.108 local terms energy: -174.372667 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -33.530 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: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -336.141562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.141562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.141562 (E_RNA) where: Base-Base interactions energy: -193.297 where: short stacking energy: -105.342 Base-Backbone interact. energy: -0.935 local terms energy: -141.909118 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -7.381 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: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -268.186588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.186588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.186588 (E_RNA) where: Base-Base interactions energy: -115.221 where: short stacking energy: -80.761 Base-Backbone interact. energy: 2.927 local terms energy: -155.892201 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -4.681 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: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -215.637216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.637216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.637216 (E_RNA) where: Base-Base interactions energy: -81.239 where: short stacking energy: -73.393 Base-Backbone interact. energy: 1.504 local terms energy: -135.903029 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -5.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -757.135141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.135141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.135141 (E_RNA) where: Base-Base interactions energy: -531.668 where: short stacking energy: -232.259 Base-Backbone interact. energy: -1.049 local terms energy: -224.419048 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -53.555 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -61.373 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: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -719.093043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.093043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.093043 (E_RNA) where: Base-Base interactions energy: -495.087 where: short stacking energy: -188.133 Base-Backbone interact. energy: -1.016 local terms energy: -222.989755 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -57.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -731.610935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.610935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.610935 (E_RNA) where: Base-Base interactions energy: -500.592 where: short stacking energy: -211.695 Base-Backbone interact. energy: -1.083 local terms energy: -229.935484 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -67.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -696.929245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.929245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.929245 (E_RNA) where: Base-Base interactions energy: -478.503 where: short stacking energy: -225.380 Base-Backbone interact. energy: -4.463 local terms energy: -213.963421 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -63.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -636.409837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.409837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.409837 (E_RNA) where: Base-Base interactions energy: -444.321 where: short stacking energy: -198.227 Base-Backbone interact. energy: -0.226 local terms energy: -191.862961 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -53.873 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: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -617.672243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.672243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.672243 (E_RNA) where: Base-Base interactions energy: -404.334 where: short stacking energy: -174.725 Base-Backbone interact. energy: -1.771 local terms energy: -211.566940 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -371.454619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.454619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.454619 (E_RNA) where: Base-Base interactions energy: -208.851 where: short stacking energy: -116.687 Base-Backbone interact. energy: -0.393 local terms energy: -162.209795 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -375.388781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.388781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.388781 (E_RNA) where: Base-Base interactions energy: -209.887 where: short stacking energy: -106.213 Base-Backbone interact. energy: -0.980 local terms energy: -164.521881 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -22.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -269.937153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.937153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.937153 (E_RNA) where: Base-Base interactions energy: -140.897 where: short stacking energy: -79.705 Base-Backbone interact. energy: 3.767 local terms energy: -132.807006 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -4.339 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: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -221.042694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.042694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.042694 (E_RNA) where: Base-Base interactions energy: -94.564 where: short stacking energy: -65.304 Base-Backbone interact. energy: -1.054 local terms energy: -125.424299 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: 1.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -778.528327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.528327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.528327 (E_RNA) where: Base-Base interactions energy: -536.147 where: short stacking energy: -229.783 Base-Backbone interact. energy: 0.422 local terms energy: -242.803391 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -51.590 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -64.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -739.494517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.494517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.494517 (E_RNA) where: Base-Base interactions energy: -509.813 where: short stacking energy: -210.588 Base-Backbone interact. energy: -3.214 local terms energy: -226.466750 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -64.051 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: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -711.907484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.907484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.907484 (E_RNA) where: Base-Base interactions energy: -478.206 where: short stacking energy: -214.999 Base-Backbone interact. energy: -0.796 local terms energy: -232.906238 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -61.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -706.814117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.814117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.814117 (E_RNA) where: Base-Base interactions energy: -483.340 where: short stacking energy: -220.784 Base-Backbone interact. energy: -2.182 local terms energy: -221.292192 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -39.951 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: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -653.481922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.481922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.481922 (E_RNA) where: Base-Base interactions energy: -443.236 where: short stacking energy: -192.921 Base-Backbone interact. energy: -0.834 local terms energy: -209.412061 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -61.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -591.007923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.007923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.007923 (E_RNA) where: Base-Base interactions energy: -390.182 where: short stacking energy: -175.206 Base-Backbone interact. energy: 1.532 local terms energy: -202.357675 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -48.680 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: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -361.811287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.811287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.811287 (E_RNA) where: Base-Base interactions energy: -200.635 where: short stacking energy: -115.387 Base-Backbone interact. energy: -0.428 local terms energy: -160.749009 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -19.688 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: 217 Temperature: 1.250000 Total energy: -366.558491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.558491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.558491 (E_RNA) where: Base-Base interactions energy: -212.786 where: short stacking energy: -106.901 Base-Backbone interact. energy: -0.577 local terms energy: -153.196196 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -24.061 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: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -268.008197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.008197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.008197 (E_RNA) where: Base-Base interactions energy: -124.796 where: short stacking energy: -75.182 Base-Backbone interact. energy: 0.413 local terms energy: -143.624659 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -6.225 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: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -215.851619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.851619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.851619 (E_RNA) where: Base-Base interactions energy: -87.606 where: short stacking energy: -77.856 Base-Backbone interact. energy: -0.910 local terms energy: -127.335395 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -5.147 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: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -762.534766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.534766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.534766 (E_RNA) where: Base-Base interactions energy: -518.274 where: short stacking energy: -223.740 Base-Backbone interact. energy: -0.724 local terms energy: -243.536810 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -64.649 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: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -737.256000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.256000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.256000 (E_RNA) where: Base-Base interactions energy: -501.283 where: short stacking energy: -210.134 Base-Backbone interact. energy: -2.197 local terms energy: -233.775303 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -52.658 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -63.276 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: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -707.745589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.745589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.745589 (E_RNA) where: Base-Base interactions energy: -471.147 where: short stacking energy: -219.526 Base-Backbone interact. energy: -4.454 local terms energy: -232.144811 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -63.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -695.509684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.509684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.509684 (E_RNA) where: Base-Base interactions energy: -467.579 where: short stacking energy: -199.168 Base-Backbone interact. energy: -1.107 local terms energy: -226.823618 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -58.799 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: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -609.227697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.227697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.227697 (E_RNA) where: Base-Base interactions energy: -412.056 where: short stacking energy: -188.672 Base-Backbone interact. energy: -1.879 local terms energy: -195.292204 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -47.395 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -660.868645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.868645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.868645 (E_RNA) where: Base-Base interactions energy: -439.923 where: short stacking energy: -198.526 Base-Backbone interact. energy: -0.052 local terms energy: -220.893673 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -63.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -376.828263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.828263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.828263 (E_RNA) where: Base-Base interactions energy: -210.273 where: short stacking energy: -123.900 Base-Backbone interact. energy: -0.232 local terms energy: -166.323056 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -18.287 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: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -362.916297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.916297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.916297 (E_RNA) where: Base-Base interactions energy: -196.599 where: short stacking energy: -108.866 Base-Backbone interact. energy: -0.118 local terms energy: -166.200196 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -18.803 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: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -254.889495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.889495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.889495 (E_RNA) where: Base-Base interactions energy: -110.589 where: short stacking energy: -69.302 Base-Backbone interact. energy: -0.326 local terms energy: -143.974004 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: 3.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -195.514185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.514185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.514185 (E_RNA) where: Base-Base interactions energy: -71.760 where: short stacking energy: -56.875 Base-Backbone interact. energy: 0.091 local terms energy: -123.844560 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: 0.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -771.132283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.132283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.132283 (E_RNA) where: Base-Base interactions energy: -525.828 where: short stacking energy: -241.051 Base-Backbone interact. energy: -0.402 local terms energy: -244.902267 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -56.617 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -63.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -752.647396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.647396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.647396 (E_RNA) where: Base-Base interactions energy: -508.324 where: short stacking energy: -214.701 Base-Backbone interact. energy: -1.066 local terms energy: -243.257259 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -60.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -691.975024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.975024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.975024 (E_RNA) where: Base-Base interactions energy: -470.059 where: short stacking energy: -205.053 Base-Backbone interact. energy: 0.143 local terms energy: -222.059584 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -61.963 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: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -665.939673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.939673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.939673 (E_RNA) where: Base-Base interactions energy: -449.670 where: short stacking energy: -180.719 Base-Backbone interact. energy: -1.713 local terms energy: -214.557088 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -50.542 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: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -571.789758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.789758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.789758 (E_RNA) where: Base-Base interactions energy: -383.381 where: short stacking energy: -175.674 Base-Backbone interact. energy: -3.222 local terms energy: -185.187141 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -632.256033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.256033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.256033 (E_RNA) where: Base-Base interactions energy: -428.411 where: short stacking energy: -181.276 Base-Backbone interact. energy: -1.889 local terms energy: -201.956488 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -51.196 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: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -474.503150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.503150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.503150 (E_RNA) where: Base-Base interactions energy: -300.733 where: short stacking energy: -149.280 Base-Backbone interact. energy: 0.818 local terms energy: -174.587943 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -39.563 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: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -389.569275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.569275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.569275 (E_RNA) where: Base-Base interactions energy: -231.092 where: short stacking energy: -120.776 Base-Backbone interact. energy: -0.674 local terms energy: -157.803410 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -22.759 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: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -253.771474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.771474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.771474 (E_RNA) where: Base-Base interactions energy: -123.577 where: short stacking energy: -87.090 Base-Backbone interact. energy: 0.332 local terms energy: -130.526389 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -7.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -217.617495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.617495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.617495 (E_RNA) where: Base-Base interactions energy: -76.651 where: short stacking energy: -74.224 Base-Backbone interact. energy: 0.828 local terms energy: -141.795307 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -2.811 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: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -748.976746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.976746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.976746 (E_RNA) where: Base-Base interactions energy: -498.342 where: short stacking energy: -224.698 Base-Backbone interact. energy: -1.033 local terms energy: -249.601183 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -42.723 tors. eta vs tors. theta energy: -60.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -752.882023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.882023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.882023 (E_RNA) where: Base-Base interactions energy: -511.583 where: short stacking energy: -231.290 Base-Backbone interact. energy: -0.036 local terms energy: -241.262392 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -55.782 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -62.808 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: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -685.249802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.249802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.249802 (E_RNA) where: Base-Base interactions energy: -467.614 where: short stacking energy: -196.319 Base-Backbone interact. energy: -1.215 local terms energy: -216.420297 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -53.672 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: 220 Temperature: 1.050000 Total energy: -672.403504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.403504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.403504 (E_RNA) where: Base-Base interactions energy: -445.846 where: short stacking energy: -193.674 Base-Backbone interact. energy: -1.420 local terms energy: -225.137694 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -36.186 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: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -665.606742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.606742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.606742 (E_RNA) where: Base-Base interactions energy: -457.422 where: short stacking energy: -205.565 Base-Backbone interact. energy: 0.422 local terms energy: -208.606221 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -60.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -537.452086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.452086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.452086 (E_RNA) where: Base-Base interactions energy: -339.348 where: short stacking energy: -137.866 Base-Backbone interact. energy: -0.407 local terms energy: -197.697168 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -29.843 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: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -405.347842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.347842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.347842 (E_RNA) where: Base-Base interactions energy: -249.345 where: short stacking energy: -121.001 Base-Backbone interact. energy: -2.152 local terms energy: -153.851008 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -15.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -306.337563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.337563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.337563 (E_RNA) where: Base-Base interactions energy: -156.825 where: short stacking energy: -82.535 Base-Backbone interact. energy: -0.260 local terms energy: -149.252185 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -7.978 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: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -288.053807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.053807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.053807 (E_RNA) where: Base-Base interactions energy: -133.249 where: short stacking energy: -89.091 Base-Backbone interact. energy: -1.364 local terms energy: -153.440906 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -35.872 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -16.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -189.496777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.496777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.496777 (E_RNA) where: Base-Base interactions energy: -75.670 where: short stacking energy: -68.745 Base-Backbone interact. energy: 0.299 local terms energy: -114.125575 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -5.608 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: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -746.089888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.089888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.089888 (E_RNA) where: Base-Base interactions energy: -510.588 where: short stacking energy: -223.326 Base-Backbone interact. energy: -3.338 local terms energy: -232.164537 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -60.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -750.835883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.835883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.835883 (E_RNA) where: Base-Base interactions energy: -520.979 where: short stacking energy: -232.360 Base-Backbone interact. energy: -0.504 local terms energy: -229.352578 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -61.530 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: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -694.630117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.630117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.630117 (E_RNA) where: Base-Base interactions energy: -462.631 where: short stacking energy: -207.920 Base-Backbone interact. energy: -1.443 local terms energy: -230.556080 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -60.006 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: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -658.935518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.935518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.935518 (E_RNA) where: Base-Base interactions energy: -451.758 where: short stacking energy: -194.272 Base-Backbone interact. energy: 2.217 local terms energy: -209.395253 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -24.549 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: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -661.391937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.391937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.391937 (E_RNA) where: Base-Base interactions energy: -451.648 where: short stacking energy: -195.664 Base-Backbone interact. energy: -0.097 local terms energy: -209.646778 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -56.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -502.788856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.788856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.788856 (E_RNA) where: Base-Base interactions energy: -329.265 where: short stacking energy: -149.750 Base-Backbone interact. energy: -0.852 local terms energy: -172.671828 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -25.262 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: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -379.219020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.219020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.219020 (E_RNA) where: Base-Base interactions energy: -207.745 where: short stacking energy: -104.672 Base-Backbone interact. energy: -2.700 local terms energy: -168.774443 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -11.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -316.623144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.623144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.623144 (E_RNA) where: Base-Base interactions energy: -176.235 where: short stacking energy: -101.805 Base-Backbone interact. energy: 0.444 local terms energy: -140.832041 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -11.702 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: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -264.791254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.791254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.791254 (E_RNA) where: Base-Base interactions energy: -131.491 where: short stacking energy: -73.354 Base-Backbone interact. energy: -1.145 local terms energy: -132.155467 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: 3.482 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: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -214.694004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.694004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.694004 (E_RNA) where: Base-Base interactions energy: -102.053 where: short stacking energy: -67.313 Base-Backbone interact. energy: 0.631 local terms energy: -113.271327 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: 10.452 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: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -764.947507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.947507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.947507 (E_RNA) where: Base-Base interactions energy: -507.148 where: short stacking energy: -212.458 Base-Backbone interact. energy: -1.723 local terms energy: -256.076288 where: bonds (distance) C4'-P energy: -48.254 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -68.472 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: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -737.281739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.281739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.281739 (E_RNA) where: Base-Base interactions energy: -501.807 where: short stacking energy: -218.908 Base-Backbone interact. energy: -1.450 local terms energy: -234.024248 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -59.289 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: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -680.134997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.134997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.134997 (E_RNA) where: Base-Base interactions energy: -457.903 where: short stacking energy: -193.231 Base-Backbone interact. energy: -1.405 local terms energy: -220.826592 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -32.980 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: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -647.839751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.839751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.839751 (E_RNA) where: Base-Base interactions energy: -422.306 where: short stacking energy: -200.018 Base-Backbone interact. energy: -0.969 local terms energy: -224.564749 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -57.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -692.703456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.703456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.703456 (E_RNA) where: Base-Base interactions energy: -485.342 where: short stacking energy: -198.554 Base-Backbone interact. energy: -1.240 local terms energy: -206.121212 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -60.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -552.208632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.208632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.208632 (E_RNA) where: Base-Base interactions energy: -354.750 where: short stacking energy: -147.124 Base-Backbone interact. energy: -0.786 local terms energy: -196.673202 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -36.853 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: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -402.852489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.852489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.852489 (E_RNA) where: Base-Base interactions energy: -229.015 where: short stacking energy: -113.113 Base-Backbone interact. energy: -1.144 local terms energy: -172.693738 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -28.178 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: 222 Temperature: 1.250000 Total energy: -348.184594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.184594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.184594 (E_RNA) where: Base-Base interactions energy: -207.265 where: short stacking energy: -105.221 Base-Backbone interact. energy: 1.930 local terms energy: -142.849455 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -12.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -231.073346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.073346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.073346 (E_RNA) where: Base-Base interactions energy: -96.609 where: short stacking energy: -68.271 Base-Backbone interact. energy: -2.361 local terms energy: -132.103106 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -8.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -220.648454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.648454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.648454 (E_RNA) where: Base-Base interactions energy: -91.183 where: short stacking energy: -69.671 Base-Backbone interact. energy: 7.568 local terms energy: -137.032978 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: 0.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -778.219757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.219757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.219757 (E_RNA) where: Base-Base interactions energy: -523.948 where: short stacking energy: -244.026 Base-Backbone interact. energy: -1.572 local terms energy: -252.700079 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -52.006 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -76.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -750.502787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.502787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.502787 (E_RNA) where: Base-Base interactions energy: -516.059 where: short stacking energy: -231.874 Base-Backbone interact. energy: 1.871 local terms energy: -236.314124 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -62.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -670.463056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.463056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.463056 (E_RNA) where: Base-Base interactions energy: -449.292 where: short stacking energy: -206.527 Base-Backbone interact. energy: -0.911 local terms energy: -220.259617 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -56.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -692.999204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.999204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.999204 (E_RNA) where: Base-Base interactions energy: -463.728 where: short stacking energy: -194.352 Base-Backbone interact. energy: -2.070 local terms energy: -227.201328 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -59.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -617.229691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.229691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.229691 (E_RNA) where: Base-Base interactions energy: -404.956 where: short stacking energy: -178.781 Base-Backbone interact. energy: -1.757 local terms energy: -210.517251 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -577.231480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.231480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.231480 (E_RNA) where: Base-Base interactions energy: -365.333 where: short stacking energy: -160.029 Base-Backbone interact. energy: -1.033 local terms energy: -210.865599 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -39.712 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: 223 Temperature: 1.200000 Total energy: -381.366309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.366309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.366309 (E_RNA) where: Base-Base interactions energy: -225.428 where: short stacking energy: -115.788 Base-Backbone interact. energy: -2.564 local terms energy: -153.373916 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -19.406 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: 223 Temperature: 1.250000 Total energy: -405.896850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.896850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.896850 (E_RNA) where: Base-Base interactions energy: -231.629 where: short stacking energy: -120.263 Base-Backbone interact. energy: -0.859 local terms energy: -173.408783 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -228.070870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.070870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.070870 (E_RNA) where: Base-Base interactions energy: -86.893 where: short stacking energy: -56.208 Base-Backbone interact. energy: -1.978 local terms energy: -139.199245 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: 1.822 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: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -212.302564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.302564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.302564 (E_RNA) where: Base-Base interactions energy: -81.371 where: short stacking energy: -76.962 Base-Backbone interact. energy: -0.632 local terms energy: -130.300360 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: 1.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -761.814378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.814378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.814378 (E_RNA) where: Base-Base interactions energy: -521.388 where: short stacking energy: -237.161 Base-Backbone interact. energy: -1.852 local terms energy: -238.573916 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -52.876 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -69.914 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: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -755.699953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.699953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.699953 (E_RNA) where: Base-Base interactions energy: -503.374 where: short stacking energy: -225.298 Base-Backbone interact. energy: -0.551 local terms energy: -251.775485 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -65.562 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: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -697.794636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.794636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.794636 (E_RNA) where: Base-Base interactions energy: -474.025 where: short stacking energy: -210.968 Base-Backbone interact. energy: -2.064 local terms energy: -221.706401 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -58.858 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: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -701.681447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.681447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.681447 (E_RNA) where: Base-Base interactions energy: -466.109 where: short stacking energy: -207.562 Base-Backbone interact. energy: -0.639 local terms energy: -234.933453 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -55.965 flat angles P-C4'-P energy: -33.373 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: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -632.722632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.722632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.722632 (E_RNA) where: Base-Base interactions energy: -411.249 where: short stacking energy: -181.126 Base-Backbone interact. energy: -1.630 local terms energy: -219.844246 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -53.898 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: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -583.700369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.700369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.700369 (E_RNA) where: Base-Base interactions energy: -397.156 where: short stacking energy: -183.904 Base-Backbone interact. energy: -1.220 local terms energy: -185.324465 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -40.912 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: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -400.688298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.688298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.688298 (E_RNA) where: Base-Base interactions energy: -233.680 where: short stacking energy: -124.069 Base-Backbone interact. energy: -0.226 local terms energy: -166.782199 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -26.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -358.376876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.376876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.376876 (E_RNA) where: Base-Base interactions energy: -227.661 where: short stacking energy: -107.773 Base-Backbone interact. energy: 0.491 local terms energy: -131.207115 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -12.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -201.557775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.557775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.557775 (E_RNA) where: Base-Base interactions energy: -73.612 where: short stacking energy: -72.038 Base-Backbone interact. energy: -1.613 local terms energy: -126.333019 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: 15.937 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: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -204.430623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.430623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.430623 (E_RNA) where: Base-Base interactions energy: -81.059 where: short stacking energy: -54.327 Base-Backbone interact. energy: -1.884 local terms energy: -121.487123 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: 6.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -761.179158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.179158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.179158 (E_RNA) where: Base-Base interactions energy: -511.630 where: short stacking energy: -232.452 Base-Backbone interact. energy: -0.397 local terms energy: -249.152952 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -71.120 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: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -738.889200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.889200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.889200 (E_RNA) where: Base-Base interactions energy: -494.646 where: short stacking energy: -215.628 Base-Backbone interact. energy: 1.086 local terms energy: -245.328910 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -39.948 tors. eta vs tors. theta energy: -64.381 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: 225 Temperature: 1.000000 Total energy: -681.727319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.727319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.727319 (E_RNA) where: Base-Base interactions energy: -473.462 where: short stacking energy: -212.021 Base-Backbone interact. energy: 0.547 local terms energy: -208.811956 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -699.083815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.083815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.083815 (E_RNA) where: Base-Base interactions energy: -465.987 where: short stacking energy: -225.120 Base-Backbone interact. energy: -0.443 local terms energy: -232.654374 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -71.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -636.151504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.151504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.151504 (E_RNA) where: Base-Base interactions energy: -445.800 where: short stacking energy: -200.054 Base-Backbone interact. energy: 5.503 local terms energy: -195.854197 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -54.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -589.586438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.586438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.586438 (E_RNA) where: Base-Base interactions energy: -386.216 where: short stacking energy: -168.289 Base-Backbone interact. energy: -0.940 local terms energy: -202.430546 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -41.725 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: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -464.968933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.968933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.968933 (E_RNA) where: Base-Base interactions energy: -291.253 where: short stacking energy: -121.390 Base-Backbone interact. energy: -0.185 local terms energy: -173.530837 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -23.508 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: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -224.582077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.582077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.582077 (E_RNA) where: Base-Base interactions energy: -75.377 where: short stacking energy: -67.685 Base-Backbone interact. energy: 0.708 local terms energy: -149.913590 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -12.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -329.413164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.413164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.413164 (E_RNA) where: Base-Base interactions energy: -185.649 where: short stacking energy: -87.199 Base-Backbone interact. energy: -2.803 local terms energy: -140.960726 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -9.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -210.883641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.883641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.883641 (E_RNA) where: Base-Base interactions energy: -88.165 where: short stacking energy: -68.299 Base-Backbone interact. energy: -1.105 local terms energy: -121.613950 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: 6.901 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: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -746.714213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.714213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.714213 (E_RNA) where: Base-Base interactions energy: -511.797 where: short stacking energy: -224.913 Base-Backbone interact. energy: -1.557 local terms energy: -233.360339 where: bonds (distance) C4'-P energy: -50.971 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -66.117 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: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -716.041993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.041993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.041993 (E_RNA) where: Base-Base interactions energy: -482.372 where: short stacking energy: -222.351 Base-Backbone interact. energy: -0.490 local terms energy: -233.180143 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -58.837 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: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -705.248190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.248190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.248190 (E_RNA) where: Base-Base interactions energy: -471.872 where: short stacking energy: -211.760 Base-Backbone interact. energy: -1.583 local terms energy: -231.793187 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -60.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -673.778828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.778828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.778828 (E_RNA) where: Base-Base interactions energy: -460.159 where: short stacking energy: -200.684 Base-Backbone interact. energy: -2.351 local terms energy: -211.269299 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -41.767 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: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -651.695592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.695592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.695592 (E_RNA) where: Base-Base interactions energy: -432.680 where: short stacking energy: -179.587 Base-Backbone interact. energy: -1.600 local terms energy: -217.415992 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -48.381 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: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -609.338407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.338407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.338407 (E_RNA) where: Base-Base interactions energy: -427.541 where: short stacking energy: -181.108 Base-Backbone interact. energy: -1.441 local terms energy: -180.356819 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -521.773532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.773532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.773532 (E_RNA) where: Base-Base interactions energy: -331.870 where: short stacking energy: -137.251 Base-Backbone interact. energy: -0.307 local terms energy: -189.596376 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -255.501220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.501220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.501220 (E_RNA) where: Base-Base interactions energy: -119.959 where: short stacking energy: -80.576 Base-Backbone interact. energy: 3.261 local terms energy: -138.803359 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -3.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -318.517799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.517799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.517799 (E_RNA) where: Base-Base interactions energy: -181.174 where: short stacking energy: -96.798 Base-Backbone interact. energy: -0.286 local terms energy: -137.057033 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -12.155 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: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -247.332855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.332855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.332855 (E_RNA) where: Base-Base interactions energy: -121.325 where: short stacking energy: -74.527 Base-Backbone interact. energy: -1.488 local terms energy: -124.519678 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -3.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -747.629150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.629150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.629150 (E_RNA) where: Base-Base interactions energy: -516.887 where: short stacking energy: -223.871 Base-Backbone interact. energy: -1.319 local terms energy: -229.423129 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -37.483 tors. eta vs tors. theta energy: -61.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -740.623477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.623477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.623477 (E_RNA) where: Base-Base interactions energy: -514.698 where: short stacking energy: -221.960 Base-Backbone interact. energy: -1.060 local terms energy: -224.865488 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -692.835626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.835626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.835626 (E_RNA) where: Base-Base interactions energy: -470.267 where: short stacking energy: -212.518 Base-Backbone interact. energy: -0.504 local terms energy: -222.064464 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -63.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -662.354901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.354901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.354901 (E_RNA) where: Base-Base interactions energy: -453.161 where: short stacking energy: -192.615 Base-Backbone interact. energy: -0.702 local terms energy: -208.492382 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -59.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -671.695038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.695038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.695038 (E_RNA) where: Base-Base interactions energy: -450.721 where: short stacking energy: -208.572 Base-Backbone interact. energy: -0.818 local terms energy: -220.155619 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -58.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -604.082543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.082543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.082543 (E_RNA) where: Base-Base interactions energy: -404.680 where: short stacking energy: -186.348 Base-Backbone interact. energy: -1.720 local terms energy: -197.681916 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -46.919 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: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -536.338902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.338902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.338902 (E_RNA) where: Base-Base interactions energy: -353.545 where: short stacking energy: -164.809 Base-Backbone interact. energy: 0.057 local terms energy: -182.850382 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -330.802419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.802419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.802419 (E_RNA) where: Base-Base interactions energy: -174.448 where: short stacking energy: -94.865 Base-Backbone interact. energy: -0.366 local terms energy: -155.988597 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -9.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -217.888836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.888836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.888836 (E_RNA) where: Base-Base interactions energy: -95.170 where: short stacking energy: -70.834 Base-Backbone interact. energy: -0.749 local terms energy: -121.969927 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: 2.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -248.172432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.172432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.172432 (E_RNA) where: Base-Base interactions energy: -129.189 where: short stacking energy: -74.719 Base-Backbone interact. energy: -0.438 local terms energy: -118.545344 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -27.931 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: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -769.653995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.653995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.653995 (E_RNA) where: Base-Base interactions energy: -531.291 where: short stacking energy: -238.617 Base-Backbone interact. energy: -1.266 local terms energy: -237.097125 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -45.642 flat angles P-C4'-P energy: -40.625 tors. eta vs tors. theta energy: -60.733 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: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -730.556142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.556142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.556142 (E_RNA) where: Base-Base interactions energy: -492.299 where: short stacking energy: -217.962 Base-Backbone interact. energy: -1.488 local terms energy: -236.769463 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -53.108 flat angles P-C4'-P energy: -39.277 tors. eta vs tors. theta energy: -61.791 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: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -670.169202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.169202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.169202 (E_RNA) where: Base-Base interactions energy: -440.149 where: short stacking energy: -200.086 Base-Backbone interact. energy: -0.352 local terms energy: -229.668663 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -54.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -670.787726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.787726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.787726 (E_RNA) where: Base-Base interactions energy: -460.765 where: short stacking energy: -191.501 Base-Backbone interact. energy: 0.166 local terms energy: -210.189009 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -54.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -669.404150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.404150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.404150 (E_RNA) where: Base-Base interactions energy: -462.539 where: short stacking energy: -205.846 Base-Backbone interact. energy: -1.855 local terms energy: -205.010200 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -55.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -601.768778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.768778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.768778 (E_RNA) where: Base-Base interactions energy: -410.185 where: short stacking energy: -171.110 Base-Backbone interact. energy: -0.790 local terms energy: -190.793098 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -44.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -547.197677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.197677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.197677 (E_RNA) where: Base-Base interactions energy: -373.601 where: short stacking energy: -159.486 Base-Backbone interact. energy: 1.438 local terms energy: -175.034837 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -306.777223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.777223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.777223 (E_RNA) where: Base-Base interactions energy: -163.704 where: short stacking energy: -95.155 Base-Backbone interact. energy: -1.117 local terms energy: -141.956299 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -7.364 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: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -226.561588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.561588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.561588 (E_RNA) where: Base-Base interactions energy: -79.773 where: short stacking energy: -59.384 Base-Backbone interact. energy: -1.384 local terms energy: -145.404848 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -3.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -222.199156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.199156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.199156 (E_RNA) where: Base-Base interactions energy: -101.427 where: short stacking energy: -68.968 Base-Backbone interact. energy: 1.100 local terms energy: -121.872141 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -753.052366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.052366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.052366 (E_RNA) where: Base-Base interactions energy: -516.950 where: short stacking energy: -233.347 Base-Backbone interact. energy: -0.335 local terms energy: -235.766854 where: bonds (distance) C4'-P energy: -49.035 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -60.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -704.159130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.159130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.159130 (E_RNA) where: Base-Base interactions energy: -481.289 where: short stacking energy: -210.778 Base-Backbone interact. energy: -1.126 local terms energy: -221.743961 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -55.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -726.870109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.870109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.870109 (E_RNA) where: Base-Base interactions energy: -493.915 where: short stacking energy: -207.633 Base-Backbone interact. energy: -0.865 local terms energy: -232.090764 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -61.984 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: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -670.074864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.074864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.074864 (E_RNA) where: Base-Base interactions energy: -456.807 where: short stacking energy: -196.355 Base-Backbone interact. energy: -2.701 local terms energy: -210.566684 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -55.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -631.533147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.533147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.533147 (E_RNA) where: Base-Base interactions energy: -426.414 where: short stacking energy: -193.726 Base-Backbone interact. energy: -0.714 local terms energy: -204.405633 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -51.023 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: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -590.255183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.255183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.255183 (E_RNA) where: Base-Base interactions energy: -405.948 where: short stacking energy: -158.617 Base-Backbone interact. energy: -0.280 local terms energy: -184.026917 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -39.859 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: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -543.066168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.066168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.066168 (E_RNA) where: Base-Base interactions energy: -372.366 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.901 local terms energy: -169.799073 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -30.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -305.443711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.443711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.443711 (E_RNA) where: Base-Base interactions energy: -156.669 where: short stacking energy: -95.390 Base-Backbone interact. energy: 5.901 local terms energy: -154.676574 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -12.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -212.160679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.160679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.160679 (E_RNA) where: Base-Base interactions energy: -91.310 where: short stacking energy: -70.354 Base-Backbone interact. energy: 0.025 local terms energy: -120.875776 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -5.363 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: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -216.037929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.037929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.037929 (E_RNA) where: Base-Base interactions energy: -87.399 where: short stacking energy: -60.586 Base-Backbone interact. energy: -3.345 local terms energy: -125.294032 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: 3.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -744.175954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.175954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.175954 (E_RNA) where: Base-Base interactions energy: -507.602 where: short stacking energy: -216.762 Base-Backbone interact. energy: -1.242 local terms energy: -235.332183 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -62.774 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: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -703.874870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.874870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.874870 (E_RNA) where: Base-Base interactions energy: -477.966 where: short stacking energy: -218.992 Base-Backbone interact. energy: -0.476 local terms energy: -225.433520 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -34.325 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: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -729.008969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.008969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.008969 (E_RNA) where: Base-Base interactions energy: -498.566 where: short stacking energy: -210.338 Base-Backbone interact. energy: -0.253 local terms energy: -230.190032 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -53.970 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -62.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -635.742539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.742539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.742539 (E_RNA) where: Base-Base interactions energy: -423.504 where: short stacking energy: -185.591 Base-Backbone interact. energy: -0.958 local terms energy: -211.281101 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -45.322 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: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -637.052208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.052208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.052208 (E_RNA) where: Base-Base interactions energy: -419.463 where: short stacking energy: -195.510 Base-Backbone interact. energy: 0.275 local terms energy: -217.864203 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -57.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -576.863955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.863955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.863955 (E_RNA) where: Base-Base interactions energy: -384.689 where: short stacking energy: -171.995 Base-Backbone interact. energy: -1.766 local terms energy: -190.408175 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -44.086 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: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -568.282630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.282630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.282630 (E_RNA) where: Base-Base interactions energy: -383.548 where: short stacking energy: -187.321 Base-Backbone interact. energy: -2.424 local terms energy: -182.310521 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -31.183 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: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -289.681731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.681731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.681731 (E_RNA) where: Base-Base interactions energy: -137.712 where: short stacking energy: -81.430 Base-Backbone interact. energy: -0.389 local terms energy: -151.581205 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -2.026 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: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -212.904068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.904068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.904068 (E_RNA) where: Base-Base interactions energy: -84.131 where: short stacking energy: -74.619 Base-Backbone interact. energy: -1.073 local terms energy: -127.699476 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -201.857809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.857809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.857809 (E_RNA) where: Base-Base interactions energy: -95.921 where: short stacking energy: -51.418 Base-Backbone interact. energy: -0.854 local terms energy: -105.082902 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: 11.572 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: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -756.991796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.991796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.991796 (E_RNA) where: Base-Base interactions energy: -517.861 where: short stacking energy: -220.313 Base-Backbone interact. energy: -0.731 local terms energy: -238.400114 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -65.336 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: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -729.074380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.074380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.074380 (E_RNA) where: Base-Base interactions energy: -500.421 where: short stacking energy: -204.493 Base-Backbone interact. energy: -0.432 local terms energy: -228.221396 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -54.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -712.431364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.431364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.431364 (E_RNA) where: Base-Base interactions energy: -480.274 where: short stacking energy: -222.137 Base-Backbone interact. energy: -1.474 local terms energy: -230.682755 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -65.015 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: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -688.991371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.991371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.991371 (E_RNA) where: Base-Base interactions energy: -447.995 where: short stacking energy: -202.451 Base-Backbone interact. energy: -1.070 local terms energy: -239.926612 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -63.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -642.790299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.790299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.790299 (E_RNA) where: Base-Base interactions energy: -424.656 where: short stacking energy: -181.219 Base-Backbone interact. energy: 1.012 local terms energy: -219.146601 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -53.326 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: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -564.690530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.690530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.690530 (E_RNA) where: Base-Base interactions energy: -377.528 where: short stacking energy: -163.922 Base-Backbone interact. energy: 0.541 local terms energy: -187.702701 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -44.689 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: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -543.031983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.031983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.031983 (E_RNA) where: Base-Base interactions energy: -369.830 where: short stacking energy: -161.042 Base-Backbone interact. energy: -2.671 local terms energy: -170.531345 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -31.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -321.805879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.805879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.805879 (E_RNA) where: Base-Base interactions energy: -163.729 where: short stacking energy: -78.658 Base-Backbone interact. energy: -1.852 local terms energy: -156.224994 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -26.312 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: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -219.813211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.813211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.813211 (E_RNA) where: Base-Base interactions energy: -77.313 where: short stacking energy: -68.955 Base-Backbone interact. energy: 1.174 local terms energy: -143.674948 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: 6.564 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: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -207.453823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.453823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.453823 (E_RNA) where: Base-Base interactions energy: -99.757 where: short stacking energy: -69.070 Base-Backbone interact. energy: -1.454 local terms energy: -106.242745 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: 6.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -755.829360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.829360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.829360 (E_RNA) where: Base-Base interactions energy: -524.931 where: short stacking energy: -235.955 Base-Backbone interact. energy: 1.036 local terms energy: -231.934024 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -52.606 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -62.528 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: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -735.264995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.264995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.264995 (E_RNA) where: Base-Base interactions energy: -510.025 where: short stacking energy: -217.949 Base-Backbone interact. energy: -0.978 local terms energy: -224.261580 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -57.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -690.389470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.389470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.389470 (E_RNA) where: Base-Base interactions energy: -472.530 where: short stacking energy: -211.381 Base-Backbone interact. energy: -0.665 local terms energy: -217.194615 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -65.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -671.734997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.734997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.734997 (E_RNA) where: Base-Base interactions energy: -467.328 where: short stacking energy: -215.888 Base-Backbone interact. energy: -2.239 local terms energy: -202.168884 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -56.267 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: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -617.693111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.693111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.693111 (E_RNA) where: Base-Base interactions energy: -405.551 where: short stacking energy: -174.663 Base-Backbone interact. energy: -2.222 local terms energy: -209.919967 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -46.457 flat angles P-C4'-P energy: -34.063 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: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -580.306223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.306223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.306223 (E_RNA) where: Base-Base interactions energy: -379.266 where: short stacking energy: -169.328 Base-Backbone interact. energy: 0.838 local terms energy: -201.878023 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -537.348686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.348686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.348686 (E_RNA) where: Base-Base interactions energy: -369.733 where: short stacking energy: -148.783 Base-Backbone interact. energy: -0.219 local terms energy: -167.395929 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -21.954 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: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -321.500373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.500373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.500373 (E_RNA) where: Base-Base interactions energy: -180.123 where: short stacking energy: -106.457 Base-Backbone interact. energy: -1.124 local terms energy: -140.254151 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -9.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -212.341028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.341028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.341028 (E_RNA) where: Base-Base interactions energy: -75.289 where: short stacking energy: -63.231 Base-Backbone interact. energy: -0.001 local terms energy: -137.051720 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -10.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -200.365466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.365466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.365466 (E_RNA) where: Base-Base interactions energy: -63.885 where: short stacking energy: -46.259 Base-Backbone interact. energy: -1.123 local terms energy: -135.357587 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -19.832 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: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -737.009923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.009923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.009923 (E_RNA) where: Base-Base interactions energy: -511.266 where: short stacking energy: -214.913 Base-Backbone interact. energy: 0.142 local terms energy: -225.885293 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -54.767 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: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -703.321946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.321946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.321946 (E_RNA) where: Base-Base interactions energy: -469.297 where: short stacking energy: -214.136 Base-Backbone interact. energy: -0.563 local terms energy: -233.462036 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -64.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -700.290183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.290183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.290183 (E_RNA) where: Base-Base interactions energy: -488.551 where: short stacking energy: -208.724 Base-Backbone interact. energy: -0.783 local terms energy: -210.955726 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -56.589 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: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -665.832047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.832047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.832047 (E_RNA) where: Base-Base interactions energy: -454.576 where: short stacking energy: -212.245 Base-Backbone interact. energy: -2.261 local terms energy: -208.995530 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -53.354 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: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -584.998911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.998911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.998911 (E_RNA) where: Base-Base interactions energy: -398.190 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.243 local terms energy: -186.566456 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -34.839 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: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -596.177478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.177478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.177478 (E_RNA) where: Base-Base interactions energy: -414.641 where: short stacking energy: -159.133 Base-Backbone interact. energy: 1.434 local terms energy: -182.971267 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -42.341 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: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -571.043653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.043653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.043653 (E_RNA) where: Base-Base interactions energy: -397.234 where: short stacking energy: -156.682 Base-Backbone interact. energy: -0.493 local terms energy: -173.316303 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -31.514 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: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -320.267072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.267072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.267072 (E_RNA) where: Base-Base interactions energy: -167.150 where: short stacking energy: -83.307 Base-Backbone interact. energy: -0.836 local terms energy: -152.281007 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -30.342 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: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -218.294882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.294882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.294882 (E_RNA) where: Base-Base interactions energy: -82.440 where: short stacking energy: -53.844 Base-Backbone interact. energy: -1.207 local terms energy: -134.648206 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: 7.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -208.763278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.763278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.763278 (E_RNA) where: Base-Base interactions energy: -75.807 where: short stacking energy: -58.225 Base-Backbone interact. energy: -1.175 local terms energy: -131.780920 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -13.154 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: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -755.374688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.374688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.374688 (E_RNA) where: Base-Base interactions energy: -522.680 where: short stacking energy: -209.916 Base-Backbone interact. energy: -1.662 local terms energy: -231.032878 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -62.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -692.335897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.335897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.335897 (E_RNA) where: Base-Base interactions energy: -455.924 where: short stacking energy: -213.121 Base-Backbone interact. energy: -1.876 local terms energy: -234.535900 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -66.124 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: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -708.293029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.293029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.293029 (E_RNA) where: Base-Base interactions energy: -477.395 where: short stacking energy: -214.150 Base-Backbone interact. energy: -0.717 local terms energy: -230.181303 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -60.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -700.823247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.823247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.823247 (E_RNA) where: Base-Base interactions energy: -477.545 where: short stacking energy: -202.835 Base-Backbone interact. energy: -0.811 local terms energy: -222.467288 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -57.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -630.475879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.475879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.475879 (E_RNA) where: Base-Base interactions energy: -443.144 where: short stacking energy: -184.868 Base-Backbone interact. energy: 0.094 local terms energy: -187.425852 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -50.254 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: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -544.484285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.484285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.484285 (E_RNA) where: Base-Base interactions energy: -364.248 where: short stacking energy: -162.813 Base-Backbone interact. energy: 0.416 local terms energy: -180.651922 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -34.467 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: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -592.300734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.300734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.300734 (E_RNA) where: Base-Base interactions energy: -406.899 where: short stacking energy: -164.158 Base-Backbone interact. energy: -1.846 local terms energy: -183.555615 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -345.848771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.848771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.848771 (E_RNA) where: Base-Base interactions energy: -203.784 where: short stacking energy: -110.525 Base-Backbone interact. energy: -0.566 local terms energy: -141.499333 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -15.148 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: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -234.919423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.919423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.919423 (E_RNA) where: Base-Base interactions energy: -101.670 where: short stacking energy: -89.504 Base-Backbone interact. energy: 1.140 local terms energy: -134.388813 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -1.947 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: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -190.599120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.599120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.599120 (E_RNA) where: Base-Base interactions energy: -53.259 where: short stacking energy: -42.988 Base-Backbone interact. energy: -1.738 local terms energy: -135.601176 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: 3.538 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: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -756.052509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.052509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.052509 (E_RNA) where: Base-Base interactions energy: -508.274 where: short stacking energy: -220.944 Base-Backbone interact. energy: -1.103 local terms energy: -246.675910 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -43.948 tors. eta vs tors. theta energy: -64.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -730.562404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.562404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.562404 (E_RNA) where: Base-Base interactions energy: -493.380 where: short stacking energy: -198.638 Base-Backbone interact. energy: -0.896 local terms energy: -236.286501 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -54.546 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -59.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -672.315273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.315273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.315273 (E_RNA) where: Base-Base interactions energy: -448.618 where: short stacking energy: -205.849 Base-Backbone interact. energy: -0.442 local terms energy: -223.255943 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: -59.928 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: 235 Temperature: 1.050000 Total energy: -690.250112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.250112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.250112 (E_RNA) where: Base-Base interactions energy: -474.935 where: short stacking energy: -205.177 Base-Backbone interact. energy: -0.822 local terms energy: -214.493482 where: bonds (distance) C4'-P energy: -50.075 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -53.050 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: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -604.476550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.476550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.476550 (E_RNA) where: Base-Base interactions energy: -404.886 where: short stacking energy: -166.491 Base-Backbone interact. energy: -1.411 local terms energy: -198.179807 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -566.431222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.431222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.431222 (E_RNA) where: Base-Base interactions energy: -370.809 where: short stacking energy: -173.457 Base-Backbone interact. energy: -1.792 local terms energy: -193.829717 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -45.183 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: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -544.762088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.762088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.762088 (E_RNA) where: Base-Base interactions energy: -360.089 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.986 local terms energy: -183.687501 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -31.153 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: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -334.721553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.721553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.721553 (E_RNA) where: Base-Base interactions energy: -191.310 where: short stacking energy: -105.348 Base-Backbone interact. energy: 4.791 local terms energy: -148.202603 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -5.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -251.654641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.654641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.654641 (E_RNA) where: Base-Base interactions energy: -117.967 where: short stacking energy: -70.779 Base-Backbone interact. energy: -1.968 local terms energy: -131.719661 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -1.842 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: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -203.984033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.984033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.984033 (E_RNA) where: Base-Base interactions energy: -77.410 where: short stacking energy: -72.655 Base-Backbone interact. energy: 0.809 local terms energy: -127.382482 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -3.755 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: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -737.985574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.985574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.985574 (E_RNA) where: Base-Base interactions energy: -510.036 where: short stacking energy: -223.681 Base-Backbone interact. energy: -1.707 local terms energy: -226.243026 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -56.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -734.885864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.885864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.885864 (E_RNA) where: Base-Base interactions energy: -499.482 where: short stacking energy: -213.862 Base-Backbone interact. energy: -0.638 local terms energy: -234.766746 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -62.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -675.728385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.728385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.728385 (E_RNA) where: Base-Base interactions energy: -459.393 where: short stacking energy: -192.220 Base-Backbone interact. energy: -1.592 local terms energy: -214.742634 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -29.096 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: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -667.334286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.334286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.334286 (E_RNA) where: Base-Base interactions energy: -461.462 where: short stacking energy: -212.824 Base-Backbone interact. energy: -0.504 local terms energy: -205.368152 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -57.817 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: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -607.146492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.146492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.146492 (E_RNA) where: Base-Base interactions energy: -409.283 where: short stacking energy: -158.038 Base-Backbone interact. energy: -1.435 local terms energy: -196.429053 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -593.095375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.095375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.095375 (E_RNA) where: Base-Base interactions energy: -388.695 where: short stacking energy: -181.263 Base-Backbone interact. energy: -0.518 local terms energy: -203.882453 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -52.311 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: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -483.240363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.240363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.240363 (E_RNA) where: Base-Base interactions energy: -319.005 where: short stacking energy: -144.308 Base-Backbone interact. energy: -0.240 local terms energy: -163.995808 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -49.736 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -18.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -352.968049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.968049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.968049 (E_RNA) where: Base-Base interactions energy: -198.195 where: short stacking energy: -97.046 Base-Backbone interact. energy: 2.120 local terms energy: -156.893324 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -18.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -295.125762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.125762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.125762 (E_RNA) where: Base-Base interactions energy: -148.896 where: short stacking energy: -99.854 Base-Backbone interact. energy: -1.982 local terms energy: -144.247410 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -6.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -202.175284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.175284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.175284 (E_RNA) where: Base-Base interactions energy: -66.150 where: short stacking energy: -57.528 Base-Backbone interact. energy: -0.625 local terms energy: -135.401054 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: 1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -744.972295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.972295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.972295 (E_RNA) where: Base-Base interactions energy: -510.910 where: short stacking energy: -223.998 Base-Backbone interact. energy: -0.633 local terms energy: -233.429379 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -60.467 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: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -738.869754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.869754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.869754 (E_RNA) where: Base-Base interactions energy: -510.351 where: short stacking energy: -224.236 Base-Backbone interact. energy: -0.602 local terms energy: -227.916846 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -62.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -669.403234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.403234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.403234 (E_RNA) where: Base-Base interactions energy: -456.907 where: short stacking energy: -217.723 Base-Backbone interact. energy: 0.006 local terms energy: -212.502880 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -59.209 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: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -654.233291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.233291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.233291 (E_RNA) where: Base-Base interactions energy: -434.679 where: short stacking energy: -204.925 Base-Backbone interact. energy: -2.439 local terms energy: -217.115275 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -54.497 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: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -645.535776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.535776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.535776 (E_RNA) where: Base-Base interactions energy: -428.532 where: short stacking energy: -196.995 Base-Backbone interact. energy: -1.004 local terms energy: -215.999211 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -56.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -601.395707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.395707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.395707 (E_RNA) where: Base-Base interactions energy: -404.564 where: short stacking energy: -170.461 Base-Backbone interact. energy: -0.861 local terms energy: -195.971124 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -41.087 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: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -417.103491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.103491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.103491 (E_RNA) where: Base-Base interactions energy: -278.047 where: short stacking energy: -123.862 Base-Backbone interact. energy: -1.148 local terms energy: -137.908096 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -15.017 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: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -328.863809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.863809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.863809 (E_RNA) where: Base-Base interactions energy: -180.311 where: short stacking energy: -102.187 Base-Backbone interact. energy: -0.005 local terms energy: -148.547627 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -12.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -299.625346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.625346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.625346 (E_RNA) where: Base-Base interactions energy: -161.069 where: short stacking energy: -90.327 Base-Backbone interact. energy: -0.453 local terms energy: -138.103160 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -7.564 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: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -216.765441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.765441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.765441 (E_RNA) where: Base-Base interactions energy: -84.417 where: short stacking energy: -46.379 Base-Backbone interact. energy: -0.882 local terms energy: -131.466613 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: 6.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -754.069523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.069523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.069523 (E_RNA) where: Base-Base interactions energy: -524.674 where: short stacking energy: -227.923 Base-Backbone interact. energy: -1.770 local terms energy: -227.625649 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -62.277 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: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -742.936517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.936517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.936517 (E_RNA) where: Base-Base interactions energy: -506.412 where: short stacking energy: -221.375 Base-Backbone interact. energy: -0.979 local terms energy: -235.544891 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -59.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -674.360466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.360466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.360466 (E_RNA) where: Base-Base interactions energy: -453.357 where: short stacking energy: -205.835 Base-Backbone interact. energy: -0.633 local terms energy: -220.370674 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -52.923 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -57.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -640.905938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.905938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.905938 (E_RNA) where: Base-Base interactions energy: -427.642 where: short stacking energy: -186.989 Base-Backbone interact. energy: 1.386 local terms energy: -214.649173 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -44.904 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: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -639.557176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.557176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.557176 (E_RNA) where: Base-Base interactions energy: -432.614 where: short stacking energy: -196.151 Base-Backbone interact. energy: -0.746 local terms energy: -206.196694 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -57.347 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: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -610.585502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.585502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.585502 (E_RNA) where: Base-Base interactions energy: -403.080 where: short stacking energy: -166.282 Base-Backbone interact. energy: 0.545 local terms energy: -208.050625 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -44.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -447.320568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.320568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.320568 (E_RNA) where: Base-Base interactions energy: -273.307 where: short stacking energy: -117.810 Base-Backbone interact. energy: 0.083 local terms energy: -174.096423 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -30.355 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: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -367.547841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.547841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.547841 (E_RNA) where: Base-Base interactions energy: -193.313 where: short stacking energy: -103.513 Base-Backbone interact. energy: -1.520 local terms energy: -172.715192 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -18.759 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: 238 Temperature: 1.300000 Total energy: -297.544367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.544367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.544367 (E_RNA) where: Base-Base interactions energy: -166.198 where: short stacking energy: -97.618 Base-Backbone interact. energy: -1.199 local terms energy: -130.148081 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -1.503 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: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -224.306426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.306426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.306426 (E_RNA) where: Base-Base interactions energy: -89.244 where: short stacking energy: -71.002 Base-Backbone interact. energy: -1.132 local terms energy: -133.930264 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: 0.232 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: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -773.272519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.272519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.272519 (E_RNA) where: Base-Base interactions energy: -518.102 where: short stacking energy: -234.395 Base-Backbone interact. energy: -0.569 local terms energy: -254.601926 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -34.752 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: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -689.090210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.090210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.090210 (E_RNA) where: Base-Base interactions energy: -452.618 where: short stacking energy: -211.527 Base-Backbone interact. energy: -0.247 local terms energy: -236.225287 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -54.114 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -65.040 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: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -733.364365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.364365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.364365 (E_RNA) where: Base-Base interactions energy: -500.507 where: short stacking energy: -223.131 Base-Backbone interact. energy: -0.705 local terms energy: -232.152159 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -65.209 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: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -674.174077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.174077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.174077 (E_RNA) where: Base-Base interactions energy: -451.590 where: short stacking energy: -198.105 Base-Backbone interact. energy: -0.485 local terms energy: -222.099159 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -57.294 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: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -626.346718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.346718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.346718 (E_RNA) where: Base-Base interactions energy: -400.737 where: short stacking energy: -190.225 Base-Backbone interact. energy: -0.337 local terms energy: -225.272803 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -27.347 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: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -590.940506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.940506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.940506 (E_RNA) where: Base-Base interactions energy: -395.205 where: short stacking energy: -184.171 Base-Backbone interact. energy: -0.982 local terms energy: -194.753994 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -47.687 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: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -434.797487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.797487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.797487 (E_RNA) where: Base-Base interactions energy: -275.420 where: short stacking energy: -134.043 Base-Backbone interact. energy: -1.228 local terms energy: -158.149185 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -18.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -360.861399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.861399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.861399 (E_RNA) where: Base-Base interactions energy: -207.463 where: short stacking energy: -102.395 Base-Backbone interact. energy: -1.899 local terms energy: -151.499649 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -7.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -288.133378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.133378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.133378 (E_RNA) where: Base-Base interactions energy: -133.799 where: short stacking energy: -74.113 Base-Backbone interact. energy: -1.236 local terms energy: -153.098039 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -7.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -195.142400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.142400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.142400 (E_RNA) where: Base-Base interactions energy: -81.561 where: short stacking energy: -47.355 Base-Backbone interact. energy: -2.053 local terms energy: -111.528407 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: 8.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -754.055242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.055242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.055242 (E_RNA) where: Base-Base interactions energy: -530.010 where: short stacking energy: -231.886 Base-Backbone interact. energy: -1.213 local terms energy: -222.831639 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -64.979 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: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -675.122074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.122074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.122074 (E_RNA) where: Base-Base interactions energy: -444.788 where: short stacking energy: -200.104 Base-Backbone interact. energy: -0.714 local terms energy: -229.619955 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -58.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -692.755550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.755550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.755550 (E_RNA) where: Base-Base interactions energy: -445.994 where: short stacking energy: -198.674 Base-Backbone interact. energy: -1.824 local terms energy: -244.938070 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -65.929 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: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -708.896573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.896573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.896573 (E_RNA) where: Base-Base interactions energy: -497.151 where: short stacking energy: -205.397 Base-Backbone interact. energy: -2.031 local terms energy: -209.714291 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -58.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -643.283642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.283642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.283642 (E_RNA) where: Base-Base interactions energy: -429.866 where: short stacking energy: -200.627 Base-Backbone interact. energy: -0.308 local terms energy: -213.109406 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -56.139 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: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -657.320942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.320942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.320942 (E_RNA) where: Base-Base interactions energy: -459.549 where: short stacking energy: -202.591 Base-Backbone interact. energy: -0.863 local terms energy: -196.909366 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -58.407 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: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -454.619100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.619100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.619100 (E_RNA) where: Base-Base interactions energy: -279.377 where: short stacking energy: -140.528 Base-Backbone interact. energy: -0.854 local terms energy: -174.387854 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -33.367 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: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -371.167563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.167563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.167563 (E_RNA) where: Base-Base interactions energy: -204.410 where: short stacking energy: -122.409 Base-Backbone interact. energy: 0.101 local terms energy: -166.858463 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -24.725 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: 240 Temperature: 1.300000 Total energy: -309.557855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.557855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.557855 (E_RNA) where: Base-Base interactions energy: -165.716 where: short stacking energy: -93.571 Base-Backbone interact. energy: -0.455 local terms energy: -143.386668 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -15.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -191.355131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.355131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.355131 (E_RNA) where: Base-Base interactions energy: -69.575 where: short stacking energy: -63.643 Base-Backbone interact. energy: 0.206 local terms energy: -121.986245 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -4.042 tors. eta vs tors. theta energy: -3.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -747.059589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.059589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.059589 (E_RNA) where: Base-Base interactions energy: -520.988 where: short stacking energy: -227.081 Base-Backbone interact. energy: -0.521 local terms energy: -225.550616 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -60.952 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: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -707.679574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.679574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.679574 (E_RNA) where: Base-Base interactions energy: -471.693 where: short stacking energy: -213.432 Base-Backbone interact. energy: -1.405 local terms energy: -234.581679 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -62.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -668.800415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.800415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.800415 (E_RNA) where: Base-Base interactions energy: -433.969 where: short stacking energy: -198.343 Base-Backbone interact. energy: -1.821 local terms energy: -233.010862 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -60.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -707.812826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.812826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.812826 (E_RNA) where: Base-Base interactions energy: -484.879 where: short stacking energy: -212.441 Base-Backbone interact. energy: 1.190 local terms energy: -224.123633 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -63.009 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: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -622.432585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.432585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.432585 (E_RNA) where: Base-Base interactions energy: -406.711 where: short stacking energy: -181.645 Base-Backbone interact. energy: -0.692 local terms energy: -215.030078 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -43.758 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: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -642.876769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.876769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.876769 (E_RNA) where: Base-Base interactions energy: -432.541 where: short stacking energy: -193.541 Base-Backbone interact. energy: -1.850 local terms energy: -208.486265 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -52.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -436.085606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.085606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.085606 (E_RNA) where: Base-Base interactions energy: -260.876 where: short stacking energy: -127.996 Base-Backbone interact. energy: -0.275 local terms energy: -174.934125 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -20.091 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: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -344.584134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.584134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.584134 (E_RNA) where: Base-Base interactions energy: -205.045 where: short stacking energy: -121.659 Base-Backbone interact. energy: 0.906 local terms energy: -140.444393 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -14.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -283.918072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.918072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.918072 (E_RNA) where: Base-Base interactions energy: -141.409 where: short stacking energy: -80.070 Base-Backbone interact. energy: -0.744 local terms energy: -141.765117 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: 1.501 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: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -210.155597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.155597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.155597 (E_RNA) where: Base-Base interactions energy: -82.135 where: short stacking energy: -58.627 Base-Backbone interact. energy: -0.485 local terms energy: -127.535444 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: 2.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -749.256385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.256385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.256385 (E_RNA) where: Base-Base interactions energy: -506.914 where: short stacking energy: -236.662 Base-Backbone interact. energy: -0.285 local terms energy: -242.057622 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -68.702 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: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -686.843268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.843268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.843268 (E_RNA) where: Base-Base interactions energy: -470.795 where: short stacking energy: -215.851 Base-Backbone interact. energy: -1.149 local terms energy: -214.899855 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -58.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -725.778882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.778882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.778882 (E_RNA) where: Base-Base interactions energy: -496.257 where: short stacking energy: -219.019 Base-Backbone interact. energy: -0.863 local terms energy: -228.659667 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -59.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -674.255823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.255823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.255823 (E_RNA) where: Base-Base interactions energy: -448.818 where: short stacking energy: -214.484 Base-Backbone interact. energy: -1.048 local terms energy: -224.390150 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -56.613 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: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -657.016473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.016473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.016473 (E_RNA) where: Base-Base interactions energy: -456.803 where: short stacking energy: -192.469 Base-Backbone interact. energy: -1.058 local terms energy: -199.156001 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -52.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -602.318266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.318266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.318266 (E_RNA) where: Base-Base interactions energy: -406.731 where: short stacking energy: -193.695 Base-Backbone interact. energy: 0.291 local terms energy: -195.878970 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -50.975 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: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -424.548953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.548953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.548953 (E_RNA) where: Base-Base interactions energy: -247.901 where: short stacking energy: -110.359 Base-Backbone interact. energy: -1.000 local terms energy: -175.648097 where: bonds (distance) C4'-P energy: -48.508 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -21.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -379.997495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.997495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.997495 (E_RNA) where: Base-Base interactions energy: -214.109 where: short stacking energy: -126.479 Base-Backbone interact. energy: -0.221 local terms energy: -165.667928 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -23.913 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: 242 Temperature: 1.300000 Total energy: -284.197215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.197215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.197215 (E_RNA) where: Base-Base interactions energy: -146.946 where: short stacking energy: -91.717 Base-Backbone interact. energy: -0.726 local terms energy: -136.525231 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -12.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -186.356829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.356829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.356829 (E_RNA) where: Base-Base interactions energy: -73.255 where: short stacking energy: -70.907 Base-Backbone interact. energy: 2.674 local terms energy: -115.775501 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: 2.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -752.973311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.973311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.973311 (E_RNA) where: Base-Base interactions energy: -515.346 where: short stacking energy: -228.969 Base-Backbone interact. energy: 0.185 local terms energy: -237.811868 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -60.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -746.330195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.330195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.330195 (E_RNA) where: Base-Base interactions energy: -515.359 where: short stacking energy: -224.621 Base-Backbone interact. energy: -1.295 local terms energy: -229.675841 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -63.907 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: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -693.177550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.177550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.177550 (E_RNA) where: Base-Base interactions energy: -461.250 where: short stacking energy: -196.434 Base-Backbone interact. energy: -0.264 local terms energy: -231.663293 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -63.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -690.831165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.831165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.831165 (E_RNA) where: Base-Base interactions energy: -464.584 where: short stacking energy: -219.007 Base-Backbone interact. energy: -1.127 local terms energy: -225.120213 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -38.876 flat angles C4'-P-C4' energy: -54.079 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -58.294 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: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -643.898055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.898055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.898055 (E_RNA) where: Base-Base interactions energy: -435.656 where: short stacking energy: -200.785 Base-Backbone interact. energy: -0.491 local terms energy: -207.751076 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -48.459 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: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -591.127196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.127196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.127196 (E_RNA) where: Base-Base interactions energy: -400.598 where: short stacking energy: -181.148 Base-Backbone interact. energy: -0.283 local terms energy: -190.245995 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -464.777072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.777072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.777072 (E_RNA) where: Base-Base interactions energy: -307.269 where: short stacking energy: -134.662 Base-Backbone interact. energy: -0.375 local terms energy: -157.132905 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -28.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -296.028136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.028136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.028136 (E_RNA) where: Base-Base interactions energy: -142.370 where: short stacking energy: -87.304 Base-Backbone interact. energy: -0.099 local terms energy: -153.559393 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -8.216 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: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -329.317372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.317372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.317372 (E_RNA) where: Base-Base interactions energy: -169.917 where: short stacking energy: -94.208 Base-Backbone interact. energy: -2.586 local terms energy: -156.813731 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -8.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -199.427322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.427322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.427322 (E_RNA) where: Base-Base interactions energy: -74.358 where: short stacking energy: -68.074 Base-Backbone interact. energy: -1.252 local terms energy: -123.817860 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: 13.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -771.706206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.706206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.706206 (E_RNA) where: Base-Base interactions energy: -529.781 where: short stacking energy: -241.172 Base-Backbone interact. energy: -0.829 local terms energy: -241.096544 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -65.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -728.437783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.437783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.437783 (E_RNA) where: Base-Base interactions energy: -497.790 where: short stacking energy: -232.287 Base-Backbone interact. energy: 1.355 local terms energy: -232.003197 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -67.977 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: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -686.181231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.181231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.181231 (E_RNA) where: Base-Base interactions energy: -448.118 where: short stacking energy: -205.749 Base-Backbone interact. energy: -0.537 local terms energy: -237.526923 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -37.977 tors. eta vs tors. theta energy: -65.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -661.691878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.691878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.691878 (E_RNA) where: Base-Base interactions energy: -450.423 where: short stacking energy: -188.351 Base-Backbone interact. energy: 2.332 local terms energy: -213.600843 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -54.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -655.271834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.271834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.271834 (E_RNA) where: Base-Base interactions energy: -448.334 where: short stacking energy: -185.560 Base-Backbone interact. energy: -2.849 local terms energy: -204.088995 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -41.460 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: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -584.626038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.626038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.626038 (E_RNA) where: Base-Base interactions energy: -382.797 where: short stacking energy: -166.971 Base-Backbone interact. energy: -0.276 local terms energy: -201.552954 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -455.131089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.131089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.131089 (E_RNA) where: Base-Base interactions energy: -284.788 where: short stacking energy: -126.512 Base-Backbone interact. energy: -1.989 local terms energy: -168.353695 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -33.285 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: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -347.682947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.682947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.682947 (E_RNA) where: Base-Base interactions energy: -188.919 where: short stacking energy: -113.488 Base-Backbone interact. energy: -0.702 local terms energy: -158.061761 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -366.525582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.525582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.525582 (E_RNA) where: Base-Base interactions energy: -218.765 where: short stacking energy: -102.411 Base-Backbone interact. energy: -1.689 local terms energy: -146.071670 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -5.285 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: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -188.366793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.366793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.366793 (E_RNA) where: Base-Base interactions energy: -67.004 where: short stacking energy: -40.567 Base-Backbone interact. energy: -0.613 local terms energy: -120.749187 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -14.649 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: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -777.273663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.273663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.273663 (E_RNA) where: Base-Base interactions energy: -531.528 where: short stacking energy: -230.464 Base-Backbone interact. energy: -2.042 local terms energy: -243.703934 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -55.230 flat angles P-C4'-P energy: -30.063 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: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -744.487051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.487051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.487051 (E_RNA) where: Base-Base interactions energy: -513.658 where: short stacking energy: -234.112 Base-Backbone interact. energy: -2.499 local terms energy: -228.330077 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -68.423 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: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -697.793739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.793739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.793739 (E_RNA) where: Base-Base interactions energy: -462.483 where: short stacking energy: -223.137 Base-Backbone interact. energy: -0.087 local terms energy: -235.223535 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -39.599 tors. eta vs tors. theta energy: -64.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -673.599827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.599827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.599827 (E_RNA) where: Base-Base interactions energy: -451.591 where: short stacking energy: -194.480 Base-Backbone interact. energy: 1.416 local terms energy: -223.424885 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -57.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -618.690314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.690314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.690314 (E_RNA) where: Base-Base interactions energy: -422.316 where: short stacking energy: -184.327 Base-Backbone interact. energy: -0.456 local terms energy: -195.918837 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -42.963 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: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -623.960599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.960599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.960599 (E_RNA) where: Base-Base interactions energy: -427.737 where: short stacking energy: -199.453 Base-Backbone interact. energy: -0.317 local terms energy: -195.906639 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -535.018007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.018007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.018007 (E_RNA) where: Base-Base interactions energy: -351.073 where: short stacking energy: -151.851 Base-Backbone interact. energy: -0.675 local terms energy: -183.270540 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -40.002 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: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -331.920993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.920993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.920993 (E_RNA) where: Base-Base interactions energy: -173.287 where: short stacking energy: -97.116 Base-Backbone interact. energy: -2.462 local terms energy: -156.171816 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -10.302 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: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -286.917500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.917500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.917500 (E_RNA) where: Base-Base interactions energy: -158.459 where: short stacking energy: -89.067 Base-Backbone interact. energy: 4.370 local terms energy: -132.828516 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -9.944 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: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -212.004625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.004625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.004625 (E_RNA) where: Base-Base interactions energy: -86.974 where: short stacking energy: -63.307 Base-Backbone interact. energy: -0.391 local terms energy: -124.639972 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -12.534 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: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -771.033671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.033671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.033671 (E_RNA) where: Base-Base interactions energy: -524.415 where: short stacking energy: -227.030 Base-Backbone interact. energy: -1.638 local terms energy: -244.980741 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -64.538 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: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -726.850739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.850739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.850739 (E_RNA) where: Base-Base interactions energy: -490.411 where: short stacking energy: -210.389 Base-Backbone interact. energy: 0.389 local terms energy: -236.829048 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -66.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -705.486093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.486093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.486093 (E_RNA) where: Base-Base interactions energy: -478.212 where: short stacking energy: -210.889 Base-Backbone interact. energy: -0.844 local terms energy: -226.430605 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -55.900 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: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -640.963158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.963158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.963158 (E_RNA) where: Base-Base interactions energy: -412.214 where: short stacking energy: -190.233 Base-Backbone interact. energy: -0.230 local terms energy: -228.519721 where: bonds (distance) C4'-P energy: -52.000 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -53.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -642.683110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.683110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.683110 (E_RNA) where: Base-Base interactions energy: -424.111 where: short stacking energy: -194.282 Base-Backbone interact. energy: 0.804 local terms energy: -219.376494 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -55.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -595.442279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.442279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.442279 (E_RNA) where: Base-Base interactions energy: -398.671 where: short stacking energy: -182.835 Base-Backbone interact. energy: -0.224 local terms energy: -196.546703 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -560.964304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.964304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.964304 (E_RNA) where: Base-Base interactions energy: -353.763 where: short stacking energy: -167.785 Base-Backbone interact. energy: -0.796 local terms energy: -206.405343 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -312.599289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.599289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.599289 (E_RNA) where: Base-Base interactions energy: -154.683 where: short stacking energy: -82.386 Base-Backbone interact. energy: -0.365 local terms energy: -157.551085 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -11.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -242.642985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.642985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.642985 (E_RNA) where: Base-Base interactions energy: -122.350 where: short stacking energy: -69.308 Base-Backbone interact. energy: 0.848 local terms energy: -121.140888 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: 2.584 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: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -203.057601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.057601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.057601 (E_RNA) where: Base-Base interactions energy: -61.864 where: short stacking energy: -52.886 Base-Backbone interact. energy: -0.336 local terms energy: -140.857388 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: 2.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -778.533019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.533019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.533019 (E_RNA) where: Base-Base interactions energy: -534.499 where: short stacking energy: -229.348 Base-Backbone interact. energy: -2.266 local terms energy: -241.768168 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -66.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -728.460211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.460211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.460211 (E_RNA) where: Base-Base interactions energy: -486.985 where: short stacking energy: -227.873 Base-Backbone interact. energy: -1.154 local terms energy: -240.321570 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -70.453 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: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -681.127972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.127972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.127972 (E_RNA) where: Base-Base interactions energy: -459.031 where: short stacking energy: -210.351 Base-Backbone interact. energy: -0.807 local terms energy: -221.290751 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -61.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -634.677258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.677258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.677258 (E_RNA) where: Base-Base interactions energy: -420.285 where: short stacking energy: -189.276 Base-Backbone interact. energy: -1.086 local terms energy: -213.306348 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -48.917 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: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -610.816732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.816732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.816732 (E_RNA) where: Base-Base interactions energy: -413.253 where: short stacking energy: -196.691 Base-Backbone interact. energy: 4.543 local terms energy: -202.106923 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -47.436 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: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -580.844724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.844724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.844724 (E_RNA) where: Base-Base interactions energy: -361.241 where: short stacking energy: -167.503 Base-Backbone interact. energy: 1.177 local terms energy: -220.781086 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -555.044929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.044929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.044929 (E_RNA) where: Base-Base interactions energy: -365.209 where: short stacking energy: -150.971 Base-Backbone interact. energy: -1.650 local terms energy: -188.185629 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -333.119503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.119503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.119503 (E_RNA) where: Base-Base interactions energy: -167.306 where: short stacking energy: -102.817 Base-Backbone interact. energy: -0.243 local terms energy: -165.571216 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -9.644 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: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -253.970039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.970039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.970039 (E_RNA) where: Base-Base interactions energy: -114.823 where: short stacking energy: -70.717 Base-Backbone interact. energy: -1.635 local terms energy: -137.512423 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: 3.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -196.880402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.880402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.880402 (E_RNA) where: Base-Base interactions energy: -86.698 where: short stacking energy: -79.120 Base-Backbone interact. energy: 1.144 local terms energy: -111.326676 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -20.056 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: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -761.215286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.215286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.215286 (E_RNA) where: Base-Base interactions energy: -504.309 where: short stacking energy: -227.147 Base-Backbone interact. energy: -1.581 local terms energy: -255.326090 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -40.714 tors. eta vs tors. theta energy: -69.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -762.985486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.985486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.985486 (E_RNA) where: Base-Base interactions energy: -530.981 where: short stacking energy: -228.888 Base-Backbone interact. energy: -2.358 local terms energy: -229.646411 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -30.488 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: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -663.945144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.945144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.945144 (E_RNA) where: Base-Base interactions energy: -446.234 where: short stacking energy: -194.829 Base-Backbone interact. energy: -1.745 local terms energy: -215.965626 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -54.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -624.200684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.200684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.200684 (E_RNA) where: Base-Base interactions energy: -422.193 where: short stacking energy: -180.082 Base-Backbone interact. energy: -0.627 local terms energy: -201.380326 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -628.042433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.042433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.042433 (E_RNA) where: Base-Base interactions energy: -414.250 where: short stacking energy: -192.707 Base-Backbone interact. energy: -0.985 local terms energy: -212.807938 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -51.681 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -569.753221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.753221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.753221 (E_RNA) where: Base-Base interactions energy: -364.017 where: short stacking energy: -173.077 Base-Backbone interact. energy: -1.220 local terms energy: -204.516976 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -51.379 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -53.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -480.644180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.644180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.644180 (E_RNA) where: Base-Base interactions energy: -304.847 where: short stacking energy: -142.154 Base-Backbone interact. energy: -2.499 local terms energy: -173.297665 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -29.483 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: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -332.457906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.457906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.457906 (E_RNA) where: Base-Base interactions energy: -184.900 where: short stacking energy: -100.753 Base-Backbone interact. energy: -0.984 local terms energy: -146.573515 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -13.249 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: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -264.951363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.951363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.951363 (E_RNA) where: Base-Base interactions energy: -141.891 where: short stacking energy: -83.710 Base-Backbone interact. energy: -1.516 local terms energy: -121.543733 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: 7.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -216.432911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.432911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.432911 (E_RNA) where: Base-Base interactions energy: -87.697 where: short stacking energy: -49.079 Base-Backbone interact. energy: -0.722 local terms energy: -128.013904 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: 3.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -750.995803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.995803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.995803 (E_RNA) where: Base-Base interactions energy: -506.168 where: short stacking energy: -244.775 Base-Backbone interact. energy: -1.445 local terms energy: -243.383328 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -71.390 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: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -752.398598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.398598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.398598 (E_RNA) where: Base-Base interactions energy: -522.989 where: short stacking energy: -227.865 Base-Backbone interact. energy: -1.714 local terms energy: -227.695404 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -58.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -666.181052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.181052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.181052 (E_RNA) where: Base-Base interactions energy: -445.609 where: short stacking energy: -207.571 Base-Backbone interact. energy: -0.025 local terms energy: -220.546433 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -57.145 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: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -620.559515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.559515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.559515 (E_RNA) where: Base-Base interactions energy: -403.845 where: short stacking energy: -201.862 Base-Backbone interact. energy: -0.137 local terms energy: -216.577096 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -52.738 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: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -622.925704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.925704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.925704 (E_RNA) where: Base-Base interactions energy: -404.748 where: short stacking energy: -178.606 Base-Backbone interact. energy: -2.061 local terms energy: -216.116428 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -51.848 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: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -590.858581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.858581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.858581 (E_RNA) where: Base-Base interactions energy: -387.606 where: short stacking energy: -178.515 Base-Backbone interact. energy: -1.706 local terms energy: -201.546885 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -52.287 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: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -540.915487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.915487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.915487 (E_RNA) where: Base-Base interactions energy: -361.498 where: short stacking energy: -138.578 Base-Backbone interact. energy: -0.647 local terms energy: -178.770720 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -35.600 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: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -393.989416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.989416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.989416 (E_RNA) where: Base-Base interactions energy: -231.973 where: short stacking energy: -105.674 Base-Backbone interact. energy: -1.530 local terms energy: -160.486936 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -15.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -243.926869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.926869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.926869 (E_RNA) where: Base-Base interactions energy: -109.544 where: short stacking energy: -64.568 Base-Backbone interact. energy: -1.458 local terms energy: -132.924567 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: 4.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -206.046120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.046120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.046120 (E_RNA) where: Base-Base interactions energy: -74.641 where: short stacking energy: -53.528 Base-Backbone interact. energy: 0.898 local terms energy: -132.303689 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: 2.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -731.644532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.644532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.644532 (E_RNA) where: Base-Base interactions energy: -496.706 where: short stacking energy: -221.881 Base-Backbone interact. energy: -1.248 local terms energy: -233.690572 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -62.079 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: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -753.159466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.159466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.159466 (E_RNA) where: Base-Base interactions energy: -506.321 where: short stacking energy: -221.503 Base-Backbone interact. energy: -0.590 local terms energy: -246.249150 where: bonds (distance) C4'-P energy: -48.447 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -53.909 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -61.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -680.189885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.189885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.189885 (E_RNA) where: Base-Base interactions energy: -453.047 where: short stacking energy: -207.706 Base-Backbone interact. energy: -1.080 local terms energy: -226.063776 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -61.144 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: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -639.762907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.762907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.762907 (E_RNA) where: Base-Base interactions energy: -415.613 where: short stacking energy: -197.282 Base-Backbone interact. energy: 1.458 local terms energy: -225.607464 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -56.475 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: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -612.344517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.344517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.344517 (E_RNA) where: Base-Base interactions energy: -415.759 where: short stacking energy: -190.848 Base-Backbone interact. energy: -1.263 local terms energy: -195.322491 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -610.126489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.126489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.126489 (E_RNA) where: Base-Base interactions energy: -407.691 where: short stacking energy: -184.537 Base-Backbone interact. energy: -0.911 local terms energy: -201.524880 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -54.734 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: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -589.964836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.964836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.964836 (E_RNA) where: Base-Base interactions energy: -399.099 where: short stacking energy: -169.806 Base-Backbone interact. energy: -1.833 local terms energy: -189.032960 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -46.590 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -39.028 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: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -347.030943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.030943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.030943 (E_RNA) where: Base-Base interactions energy: -183.458 where: short stacking energy: -111.330 Base-Backbone interact. energy: -1.191 local terms energy: -162.381955 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -23.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -290.873077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.873077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.873077 (E_RNA) where: Base-Base interactions energy: -129.594 where: short stacking energy: -98.383 Base-Backbone interact. energy: 0.975 local terms energy: -162.253402 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -13.515 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: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -214.226925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.226925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.226925 (E_RNA) where: Base-Base interactions energy: -75.468 where: short stacking energy: -69.082 Base-Backbone interact. energy: -1.691 local terms energy: -137.067974 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -44.377 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -6.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -738.042772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.042772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.042772 (E_RNA) where: Base-Base interactions energy: -494.984 where: short stacking energy: -229.299 Base-Backbone interact. energy: -0.543 local terms energy: -242.515569 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -54.678 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -65.711 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: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -761.519670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.519670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.519670 (E_RNA) where: Base-Base interactions energy: -534.198 where: short stacking energy: -232.386 Base-Backbone interact. energy: -0.458 local terms energy: -226.864038 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -65.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -677.602270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.602270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.602270 (E_RNA) where: Base-Base interactions energy: -451.384 where: short stacking energy: -205.968 Base-Backbone interact. energy: -1.769 local terms energy: -224.449771 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -53.203 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: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -619.577695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.577695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.577695 (E_RNA) where: Base-Base interactions energy: -416.009 where: short stacking energy: -173.450 Base-Backbone interact. energy: 2.648 local terms energy: -206.217535 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -40.236 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: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -600.703751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.703751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.703751 (E_RNA) where: Base-Base interactions energy: -385.508 where: short stacking energy: -190.950 Base-Backbone interact. energy: -2.078 local terms energy: -213.117349 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -51.353 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: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -637.920252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.920252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.920252 (E_RNA) where: Base-Base interactions energy: -433.142 where: short stacking energy: -198.356 Base-Backbone interact. energy: 0.799 local terms energy: -205.577350 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -55.301 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: 251 Temperature: 1.200000 Total energy: -560.423095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.423095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.423095 (E_RNA) where: Base-Base interactions energy: -388.312 where: short stacking energy: -154.594 Base-Backbone interact. energy: 0.172 local terms energy: -172.283122 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -27.127 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: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -376.813624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.813624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.813624 (E_RNA) where: Base-Base interactions energy: -218.263 where: short stacking energy: -121.806 Base-Backbone interact. energy: -0.732 local terms energy: -157.817760 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -283.532600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.532600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.532600 (E_RNA) where: Base-Base interactions energy: -155.990 where: short stacking energy: -101.805 Base-Backbone interact. energy: -0.932 local terms energy: -126.610356 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -5.396 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: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -203.357837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.357837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.357837 (E_RNA) where: Base-Base interactions energy: -79.440 where: short stacking energy: -51.150 Base-Backbone interact. energy: -1.181 local terms energy: -122.736076 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -4.287 tors. eta vs tors. theta energy: -1.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -772.206853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.206853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.206853 (E_RNA) where: Base-Base interactions energy: -535.506 where: short stacking energy: -244.845 Base-Backbone interact. energy: 0.609 local terms energy: -237.310107 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -64.744 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: 252 Temperature: 0.950000 Total energy: -735.545441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.545441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.545441 (E_RNA) where: Base-Base interactions energy: -502.988 where: short stacking energy: -233.065 Base-Backbone interact. energy: -1.246 local terms energy: -231.311493 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -68.522 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: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -686.757034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.757034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.757034 (E_RNA) where: Base-Base interactions energy: -472.010 where: short stacking energy: -219.108 Base-Backbone interact. energy: -0.223 local terms energy: -214.523130 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -54.463 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: 252 Temperature: 1.050000 Total energy: -642.970183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.970183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.970183 (E_RNA) where: Base-Base interactions energy: -432.117 where: short stacking energy: -190.139 Base-Backbone interact. energy: -1.531 local terms energy: -209.321865 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -602.963861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.963861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.963861 (E_RNA) where: Base-Base interactions energy: -389.290 where: short stacking energy: -147.865 Base-Backbone interact. energy: -0.395 local terms energy: -213.277909 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -43.640 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: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -600.248085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.248085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.248085 (E_RNA) where: Base-Base interactions energy: -394.748 where: short stacking energy: -172.508 Base-Backbone interact. energy: -1.516 local terms energy: -203.983430 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -49.535 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: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -558.809824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.809824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.809824 (E_RNA) where: Base-Base interactions energy: -381.906 where: short stacking energy: -151.743 Base-Backbone interact. energy: -0.066 local terms energy: -176.838643 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -43.600 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: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -406.900025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.900025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.900025 (E_RNA) where: Base-Base interactions energy: -233.262 where: short stacking energy: -116.328 Base-Backbone interact. energy: -1.090 local terms energy: -172.548376 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -26.862 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: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -220.204320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.204320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.204320 (E_RNA) where: Base-Base interactions energy: -83.366 where: short stacking energy: -59.992 Base-Backbone interact. energy: -1.513 local terms energy: -135.325128 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: 2.503 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: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -200.499174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.499174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.499174 (E_RNA) where: Base-Base interactions energy: -57.037 where: short stacking energy: -54.739 Base-Backbone interact. energy: -0.372 local terms energy: -143.090388 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -1.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -766.600311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.600311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.600311 (E_RNA) where: Base-Base interactions energy: -531.830 where: short stacking energy: -245.570 Base-Backbone interact. energy: -0.947 local terms energy: -233.823062 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -66.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -727.518151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.518151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.518151 (E_RNA) where: Base-Base interactions energy: -493.134 where: short stacking energy: -215.068 Base-Backbone interact. energy: -1.808 local terms energy: -232.576177 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -65.396 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: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -678.265153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.265153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.265153 (E_RNA) where: Base-Base interactions energy: -466.131 where: short stacking energy: -203.307 Base-Backbone interact. energy: -0.387 local terms energy: -211.746919 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -56.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -660.686317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.686317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.686317 (E_RNA) where: Base-Base interactions energy: -428.756 where: short stacking energy: -185.666 Base-Backbone interact. energy: -0.244 local terms energy: -231.686457 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -34.497 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: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -625.665575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.665575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.665575 (E_RNA) where: Base-Base interactions energy: -417.313 where: short stacking energy: -153.242 Base-Backbone interact. energy: -3.369 local terms energy: -204.983669 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -31.809 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: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -600.914201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.914201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.914201 (E_RNA) where: Base-Base interactions energy: -398.973 where: short stacking energy: -173.954 Base-Backbone interact. energy: -1.125 local terms energy: -200.816192 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -39.880 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: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -535.812447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.812447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.812447 (E_RNA) where: Base-Base interactions energy: -369.442 where: short stacking energy: -155.271 Base-Backbone interact. energy: -0.184 local terms energy: -166.186520 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -32.110 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: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -352.199614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.199614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.199614 (E_RNA) where: Base-Base interactions energy: -197.666 where: short stacking energy: -101.340 Base-Backbone interact. energy: -1.454 local terms energy: -153.079504 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -14.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -212.382738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.382738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.382738 (E_RNA) where: Base-Base interactions energy: -88.598 where: short stacking energy: -76.478 Base-Backbone interact. energy: 1.071 local terms energy: -124.855407 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: 1.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -194.475943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.475943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.475943 (E_RNA) where: Base-Base interactions energy: -68.900 where: short stacking energy: -62.695 Base-Backbone interact. energy: 0.839 local terms energy: -126.414125 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -2.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -766.942428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.942428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.942428 (E_RNA) where: Base-Base interactions energy: -526.244 where: short stacking energy: -248.377 Base-Backbone interact. energy: -1.233 local terms energy: -239.465783 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -66.857 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: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -742.728440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.728440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.728440 (E_RNA) where: Base-Base interactions energy: -499.362 where: short stacking energy: -232.203 Base-Backbone interact. energy: -1.449 local terms energy: -241.917295 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -67.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -693.446331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.446331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.446331 (E_RNA) where: Base-Base interactions energy: -467.022 where: short stacking energy: -217.439 Base-Backbone interact. energy: -0.058 local terms energy: -226.366330 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -58.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -633.223477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.223477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.223477 (E_RNA) where: Base-Base interactions energy: -434.123 where: short stacking energy: -197.467 Base-Backbone interact. energy: -1.009 local terms energy: -198.091332 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -623.142935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.142935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.142935 (E_RNA) where: Base-Base interactions energy: -416.372 where: short stacking energy: -183.199 Base-Backbone interact. energy: -1.156 local terms energy: -205.614447 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -58.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -562.479072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.479072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.479072 (E_RNA) where: Base-Base interactions energy: -375.801 where: short stacking energy: -166.806 Base-Backbone interact. energy: -1.941 local terms energy: -184.737186 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -534.228611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.228611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.228611 (E_RNA) where: Base-Base interactions energy: -344.560 where: short stacking energy: -152.087 Base-Backbone interact. energy: 0.413 local terms energy: -190.081355 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -34.274 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: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -357.293158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.293158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.293158 (E_RNA) where: Base-Base interactions energy: -199.843 where: short stacking energy: -100.165 Base-Backbone interact. energy: -1.064 local terms energy: -156.386168 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -14.502 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: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -243.653754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.653754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.653754 (E_RNA) where: Base-Base interactions energy: -108.289 where: short stacking energy: -76.652 Base-Backbone interact. energy: -0.864 local terms energy: -134.500558 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -8.431 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: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -209.768735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.768735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.768735 (E_RNA) where: Base-Base interactions energy: -67.078 where: short stacking energy: -62.628 Base-Backbone interact. energy: -2.099 local terms energy: -140.591153 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: 0.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -750.549993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.549993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.549993 (E_RNA) where: Base-Base interactions energy: -517.616 where: short stacking energy: -230.086 Base-Backbone interact. energy: -0.293 local terms energy: -232.640192 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -59.720 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: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -710.745239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.745239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.745239 (E_RNA) where: Base-Base interactions energy: -480.208 where: short stacking energy: -217.302 Base-Backbone interact. energy: 0.950 local terms energy: -231.487504 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -38.359 tors. eta vs tors. theta energy: -64.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -716.722157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.722157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.722157 (E_RNA) where: Base-Base interactions energy: -477.710 where: short stacking energy: -223.217 Base-Backbone interact. energy: -0.973 local terms energy: -238.038602 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -64.987 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: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -657.066931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.066931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.066931 (E_RNA) where: Base-Base interactions energy: -452.289 where: short stacking energy: -192.748 Base-Backbone interact. energy: -0.884 local terms energy: -203.893802 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -55.500 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: 255 Temperature: 1.100000 Total energy: -634.725924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.725924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.725924 (E_RNA) where: Base-Base interactions energy: -419.523 where: short stacking energy: -188.189 Base-Backbone interact. energy: -1.153 local terms energy: -214.050105 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -566.290419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.290419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.290419 (E_RNA) where: Base-Base interactions energy: -364.421 where: short stacking energy: -176.246 Base-Backbone interact. energy: 0.502 local terms energy: -202.371944 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -49.514 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: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -544.721344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.721344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.721344 (E_RNA) where: Base-Base interactions energy: -366.183 where: short stacking energy: -152.200 Base-Backbone interact. energy: -0.236 local terms energy: -178.301997 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -40.934 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: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -350.003841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.003841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.003841 (E_RNA) where: Base-Base interactions energy: -198.826 where: short stacking energy: -95.362 Base-Backbone interact. energy: -1.504 local terms energy: -149.673611 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -8.436 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: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -210.235995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.235995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.235995 (E_RNA) where: Base-Base interactions energy: -85.727 where: short stacking energy: -78.434 Base-Backbone interact. energy: -2.415 local terms energy: -122.093624 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -4.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -195.096959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.096959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.096959 (E_RNA) where: Base-Base interactions energy: -74.117 where: short stacking energy: -63.977 Base-Backbone interact. energy: -0.984 local terms energy: -119.996676 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -5.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -755.283689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.283689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.283689 (E_RNA) where: Base-Base interactions energy: -529.466 where: short stacking energy: -232.507 Base-Backbone interact. energy: -0.701 local terms energy: -225.116926 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -59.413 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: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -725.803685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.803685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.803685 (E_RNA) where: Base-Base interactions energy: -502.840 where: short stacking energy: -209.600 Base-Backbone interact. energy: -0.690 local terms energy: -222.273476 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -52.617 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -54.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -688.836611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.836611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.836611 (E_RNA) where: Base-Base interactions energy: -450.422 where: short stacking energy: -210.271 Base-Backbone interact. energy: -0.103 local terms energy: -238.310850 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -65.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -656.453791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.453791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.453791 (E_RNA) where: Base-Base interactions energy: -426.540 where: short stacking energy: -194.542 Base-Backbone interact. energy: -0.874 local terms energy: -229.039585 where: bonds (distance) C4'-P energy: -49.775 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -34.886 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: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -594.316442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.316442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.316442 (E_RNA) where: Base-Base interactions energy: -387.504 where: short stacking energy: -175.192 Base-Backbone interact. energy: -1.546 local terms energy: -205.265961 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -44.049 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: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -600.661740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.661740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.661740 (E_RNA) where: Base-Base interactions energy: -395.527 where: short stacking energy: -192.058 Base-Backbone interact. energy: -1.023 local terms energy: -204.112519 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -52.460 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: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -522.084016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.084016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.084016 (E_RNA) where: Base-Base interactions energy: -352.459 where: short stacking energy: -149.271 Base-Backbone interact. energy: -1.098 local terms energy: -168.527081 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -349.944722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.944722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.944722 (E_RNA) where: Base-Base interactions energy: -203.322 where: short stacking energy: -112.944 Base-Backbone interact. energy: -1.439 local terms energy: -145.183724 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -16.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -240.458206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.458206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.458206 (E_RNA) where: Base-Base interactions energy: -95.983 where: short stacking energy: -81.493 Base-Backbone interact. energy: -0.557 local terms energy: -143.918870 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -8.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -204.535912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.535912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.535912 (E_RNA) where: Base-Base interactions energy: -70.779 where: short stacking energy: -65.102 Base-Backbone interact. energy: 0.998 local terms energy: -134.754860 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -21.008 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: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -754.868576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.868576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.868576 (E_RNA) where: Base-Base interactions energy: -507.493 where: short stacking energy: -235.595 Base-Backbone interact. energy: -0.827 local terms energy: -246.548271 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -67.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -731.896938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.896938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.896938 (E_RNA) where: Base-Base interactions energy: -498.178 where: short stacking energy: -215.553 Base-Backbone interact. energy: -1.804 local terms energy: -231.914438 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -65.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -691.615078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.615078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.615078 (E_RNA) where: Base-Base interactions energy: -440.487 where: short stacking energy: -205.310 Base-Backbone interact. energy: -0.412 local terms energy: -250.715568 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -32.354 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: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -652.656177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.656177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.656177 (E_RNA) where: Base-Base interactions energy: -449.283 where: short stacking energy: -172.192 Base-Backbone interact. energy: -1.099 local terms energy: -202.274203 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -54.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -620.470398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.470398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.470398 (E_RNA) where: Base-Base interactions energy: -413.942 where: short stacking energy: -198.621 Base-Backbone interact. energy: -2.742 local terms energy: -203.786088 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -592.657391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.657391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.657391 (E_RNA) where: Base-Base interactions energy: -406.889 where: short stacking energy: -175.506 Base-Backbone interact. energy: -0.607 local terms energy: -185.161437 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -43.185 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: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -569.662157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.662157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.662157 (E_RNA) where: Base-Base interactions energy: -368.431 where: short stacking energy: -160.865 Base-Backbone interact. energy: 0.122 local terms energy: -201.353739 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -47.841 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: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -383.390620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.390620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.390620 (E_RNA) where: Base-Base interactions energy: -215.445 where: short stacking energy: -108.296 Base-Backbone interact. energy: 0.283 local terms energy: -168.228456 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -14.036 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: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -222.998271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.998271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.998271 (E_RNA) where: Base-Base interactions energy: -94.290 where: short stacking energy: -82.321 Base-Backbone interact. energy: -0.919 local terms energy: -127.789314 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: 1.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -202.556738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.556738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.556738 (E_RNA) where: Base-Base interactions energy: -64.027 where: short stacking energy: -63.053 Base-Backbone interact. energy: 0.767 local terms energy: -139.297001 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: 4.558 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: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -763.677645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.677645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.677645 (E_RNA) where: Base-Base interactions energy: -508.581 where: short stacking energy: -232.888 Base-Backbone interact. energy: -2.151 local terms energy: -252.945395 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -54.596 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -68.957 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: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -740.520153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.520153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.520153 (E_RNA) where: Base-Base interactions energy: -512.609 where: short stacking energy: -210.886 Base-Backbone interact. energy: -1.377 local terms energy: -226.533825 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -61.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -698.881172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.881172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.881172 (E_RNA) where: Base-Base interactions energy: -464.171 where: short stacking energy: -222.676 Base-Backbone interact. energy: -0.744 local terms energy: -233.965828 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -67.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -675.299984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.299984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.299984 (E_RNA) where: Base-Base interactions energy: -440.240 where: short stacking energy: -183.239 Base-Backbone interact. energy: -0.741 local terms energy: -234.318579 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -38.092 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: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -583.089414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.089414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.089414 (E_RNA) where: Base-Base interactions energy: -389.828 where: short stacking energy: -169.843 Base-Backbone interact. energy: 0.039 local terms energy: -193.300053 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -581.877944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.877944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.877944 (E_RNA) where: Base-Base interactions energy: -389.200 where: short stacking energy: -185.082 Base-Backbone interact. energy: -0.079 local terms energy: -192.598957 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -26.470 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: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -553.402231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.402231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.402231 (E_RNA) where: Base-Base interactions energy: -354.897 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.537 local terms energy: -197.968033 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -368.417651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.417651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.417651 (E_RNA) where: Base-Base interactions energy: -214.018 where: short stacking energy: -104.067 Base-Backbone interact. energy: -0.791 local terms energy: -153.608428 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -22.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -202.488787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.488787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.488787 (E_RNA) where: Base-Base interactions energy: -79.970 where: short stacking energy: -72.118 Base-Backbone interact. energy: 5.939 local terms energy: -128.458194 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: 2.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -201.437458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.437458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.437458 (E_RNA) where: Base-Base interactions energy: -82.803 where: short stacking energy: -77.234 Base-Backbone interact. energy: 4.313 local terms energy: -122.947176 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: 0.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -743.243075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.243075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.243075 (E_RNA) where: Base-Base interactions energy: -497.739 where: short stacking energy: -218.348 Base-Backbone interact. energy: -0.533 local terms energy: -244.970702 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -59.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -753.900919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.900919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.900919 (E_RNA) where: Base-Base interactions energy: -529.386 where: short stacking energy: -225.926 Base-Backbone interact. energy: -0.371 local terms energy: -224.144214 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -65.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -681.165161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.165161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.165161 (E_RNA) where: Base-Base interactions energy: -451.930 where: short stacking energy: -199.724 Base-Backbone interact. energy: 0.276 local terms energy: -229.511621 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -52.617 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -53.620 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: 259 Temperature: 1.050000 Total energy: -655.572028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.572028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.572028 (E_RNA) where: Base-Base interactions energy: -436.675 where: short stacking energy: -189.378 Base-Backbone interact. energy: 4.377 local terms energy: -223.273088 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -53.928 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: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -614.872365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.872365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.872365 (E_RNA) where: Base-Base interactions energy: -404.177 where: short stacking energy: -178.239 Base-Backbone interact. energy: -0.933 local terms energy: -209.762978 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -49.124 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: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -573.312694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.312694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.312694 (E_RNA) where: Base-Base interactions energy: -370.726 where: short stacking energy: -170.573 Base-Backbone interact. energy: -1.780 local terms energy: -200.806526 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -550.558920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.558920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.558920 (E_RNA) where: Base-Base interactions energy: -367.467 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.957 local terms energy: -182.135111 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -351.143932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.143932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.143932 (E_RNA) where: Base-Base interactions energy: -193.521 where: short stacking energy: -100.795 Base-Backbone interact. energy: 0.045 local terms energy: -157.667555 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -16.362 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: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -202.592706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.592706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.592706 (E_RNA) where: Base-Base interactions energy: -69.061 where: short stacking energy: -68.616 Base-Backbone interact. energy: -1.097 local terms energy: -132.434571 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -191.480786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.480786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.480786 (E_RNA) where: Base-Base interactions energy: -63.498 where: short stacking energy: -54.895 Base-Backbone interact. energy: 2.235 local terms energy: -130.217567 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: 15.439 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: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -765.679200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.679200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.679200 (E_RNA) where: Base-Base interactions energy: -537.187 where: short stacking energy: -243.649 Base-Backbone interact. energy: -0.445 local terms energy: -228.047427 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -66.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -735.061587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.061587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.061587 (E_RNA) where: Base-Base interactions energy: -504.598 where: short stacking energy: -220.127 Base-Backbone interact. energy: -1.590 local terms energy: -228.873467 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -59.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -694.833769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.833769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.833769 (E_RNA) where: Base-Base interactions energy: -469.267 where: short stacking energy: -220.678 Base-Backbone interact. energy: -1.238 local terms energy: -224.329378 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -59.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -630.723861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.723861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.723861 (E_RNA) where: Base-Base interactions energy: -419.833 where: short stacking energy: -180.809 Base-Backbone interact. energy: -0.530 local terms energy: -210.360185 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -51.657 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: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -609.790413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.790413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.790413 (E_RNA) where: Base-Base interactions energy: -425.976 where: short stacking energy: -168.166 Base-Backbone interact. energy: -1.273 local terms energy: -182.541330 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -540.780542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.780542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.780542 (E_RNA) where: Base-Base interactions energy: -342.108 where: short stacking energy: -164.137 Base-Backbone interact. energy: -1.788 local terms energy: -196.884217 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -45.383 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: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -481.366042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.366042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.366042 (E_RNA) where: Base-Base interactions energy: -307.569 where: short stacking energy: -143.316 Base-Backbone interact. energy: -0.299 local terms energy: -173.497481 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -31.294 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: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -335.574437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.574437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.574437 (E_RNA) where: Base-Base interactions energy: -188.375 where: short stacking energy: -121.115 Base-Backbone interact. energy: -1.686 local terms energy: -145.512938 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -4.148 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: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -224.187802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.187802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.187802 (E_RNA) where: Base-Base interactions energy: -93.886 where: short stacking energy: -80.572 Base-Backbone interact. energy: -1.177 local terms energy: -129.125027 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -13.451 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: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -226.349385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.349385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.349385 (E_RNA) where: Base-Base interactions energy: -106.205 where: short stacking energy: -58.886 Base-Backbone interact. energy: 2.568 local terms energy: -122.712630 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: 6.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -746.741026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.741026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.741026 (E_RNA) where: Base-Base interactions energy: -518.053 where: short stacking energy: -216.431 Base-Backbone interact. energy: -1.928 local terms energy: -226.760665 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -60.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -726.371669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.371669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.371669 (E_RNA) where: Base-Base interactions energy: -486.568 where: short stacking energy: -217.995 Base-Backbone interact. energy: 3.651 local terms energy: -243.455226 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -54.837 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -62.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -688.056537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.056537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.056537 (E_RNA) where: Base-Base interactions energy: -451.470 where: short stacking energy: -216.834 Base-Backbone interact. energy: -0.141 local terms energy: -236.445422 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -62.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -632.490144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.490144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.490144 (E_RNA) where: Base-Base interactions energy: -440.023 where: short stacking energy: -175.845 Base-Backbone interact. energy: -1.712 local terms energy: -190.755812 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -44.627 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: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -588.602090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.602090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.602090 (E_RNA) where: Base-Base interactions energy: -384.051 where: short stacking energy: -162.108 Base-Backbone interact. energy: -1.595 local terms energy: -202.956794 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -52.572 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -40.319 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: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -532.069569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.069569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.069569 (E_RNA) where: Base-Base interactions energy: -338.950 where: short stacking energy: -136.751 Base-Backbone interact. energy: -0.489 local terms energy: -192.629717 where: bonds (distance) C4'-P energy: -48.892 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -30.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -427.503346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.503346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.503346 (E_RNA) where: Base-Base interactions energy: -272.240 where: short stacking energy: -119.290 Base-Backbone interact. energy: -1.280 local terms energy: -153.984207 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -19.054 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: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -341.463765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.463765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.463765 (E_RNA) where: Base-Base interactions energy: -196.707 where: short stacking energy: -102.440 Base-Backbone interact. energy: -0.985 local terms energy: -143.772381 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -249.179483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.179483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.179483 (E_RNA) where: Base-Base interactions energy: -103.645 where: short stacking energy: -89.530 Base-Backbone interact. energy: -0.599 local terms energy: -144.935104 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -15.477 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: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -202.361752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.361752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.361752 (E_RNA) where: Base-Base interactions energy: -70.296 where: short stacking energy: -40.600 Base-Backbone interact. energy: -1.322 local terms energy: -130.743643 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: 7.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -759.500628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.500628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.500628 (E_RNA) where: Base-Base interactions energy: -524.866 where: short stacking energy: -230.801 Base-Backbone interact. energy: -0.902 local terms energy: -233.732475 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -65.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -759.133849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.133849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.133849 (E_RNA) where: Base-Base interactions energy: -523.855 where: short stacking energy: -226.354 Base-Backbone interact. energy: -0.980 local terms energy: -234.298872 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -32.329 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: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -697.326184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.326184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.326184 (E_RNA) where: Base-Base interactions energy: -477.353 where: short stacking energy: -209.113 Base-Backbone interact. energy: -0.549 local terms energy: -219.423863 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -56.681 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: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -666.765602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.765602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.765602 (E_RNA) where: Base-Base interactions energy: -451.870 where: short stacking energy: -190.069 Base-Backbone interact. energy: -0.821 local terms energy: -214.073746 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -53.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -603.442839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.442839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.442839 (E_RNA) where: Base-Base interactions energy: -394.566 where: short stacking energy: -170.715 Base-Backbone interact. energy: -1.574 local terms energy: -207.302049 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -42.561 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: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -517.807605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.807605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.807605 (E_RNA) where: Base-Base interactions energy: -325.714 where: short stacking energy: -166.202 Base-Backbone interact. energy: -1.409 local terms energy: -190.684290 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -387.582553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.582553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.582553 (E_RNA) where: Base-Base interactions energy: -221.778 where: short stacking energy: -131.971 Base-Backbone interact. energy: -1.264 local terms energy: -164.540690 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -28.169 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: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -389.365762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.365762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.365762 (E_RNA) where: Base-Base interactions energy: -228.046 where: short stacking energy: -130.245 Base-Backbone interact. energy: 0.539 local terms energy: -161.859303 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -24.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -224.685659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.685659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.685659 (E_RNA) where: Base-Base interactions energy: -83.264 where: short stacking energy: -82.124 Base-Backbone interact. energy: -0.790 local terms energy: -140.631836 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -5.082 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: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -225.914806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.914806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.914806 (E_RNA) where: Base-Base interactions energy: -100.328 where: short stacking energy: -84.006 Base-Backbone interact. energy: 0.139 local terms energy: -125.725790 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -0.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -758.054662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.054662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.054662 (E_RNA) where: Base-Base interactions energy: -513.027 where: short stacking energy: -227.574 Base-Backbone interact. energy: 0.053 local terms energy: -245.080474 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -51.435 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -67.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -741.358927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.358927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.358927 (E_RNA) where: Base-Base interactions energy: -493.919 where: short stacking energy: -215.673 Base-Backbone interact. energy: -1.099 local terms energy: -246.341330 where: bonds (distance) C4'-P energy: -48.174 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -68.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -729.159902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.159902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.159902 (E_RNA) where: Base-Base interactions energy: -503.419 where: short stacking energy: -206.269 Base-Backbone interact. energy: -0.529 local terms energy: -225.212549 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -61.832 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: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -652.503136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.503136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.503136 (E_RNA) where: Base-Base interactions energy: -447.018 where: short stacking energy: -191.093 Base-Backbone interact. energy: -1.554 local terms energy: -203.931830 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -43.576 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: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -619.098986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.098986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.098986 (E_RNA) where: Base-Base interactions energy: -417.857 where: short stacking energy: -186.029 Base-Backbone interact. energy: -1.450 local terms energy: -199.792394 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -504.973985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.973985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.973985 (E_RNA) where: Base-Base interactions energy: -331.166 where: short stacking energy: -162.615 Base-Backbone interact. energy: 0.047 local terms energy: -173.854733 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -394.590666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.590666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.590666 (E_RNA) where: Base-Base interactions energy: -211.287 where: short stacking energy: -119.407 Base-Backbone interact. energy: -1.875 local terms energy: -181.428106 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -49.558 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -398.679219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.679219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.679219 (E_RNA) where: Base-Base interactions energy: -273.395 where: short stacking energy: -109.827 Base-Backbone interact. energy: -0.330 local terms energy: -124.954241 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -9.438 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: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -305.015654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.015654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.015654 (E_RNA) where: Base-Base interactions energy: -163.573 where: short stacking energy: -90.996 Base-Backbone interact. energy: -1.088 local terms energy: -140.354917 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -12.530 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: 263 Temperature: 1.350000 Total energy: -216.191326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.191326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.191326 (E_RNA) where: Base-Base interactions energy: -82.888 where: short stacking energy: -61.846 Base-Backbone interact. energy: -1.149 local terms energy: -132.153964 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -20.942 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: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -760.736436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.736436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.736436 (E_RNA) where: Base-Base interactions energy: -518.451 where: short stacking energy: -217.362 Base-Backbone interact. energy: -0.452 local terms energy: -241.834000 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -68.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -734.692912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.692912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.692912 (E_RNA) where: Base-Base interactions energy: -503.562 where: short stacking energy: -211.827 Base-Backbone interact. energy: 0.666 local terms energy: -231.797281 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -26.680 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: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -725.525230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.525230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.525230 (E_RNA) where: Base-Base interactions energy: -497.861 where: short stacking energy: -224.337 Base-Backbone interact. energy: -2.181 local terms energy: -225.483287 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -61.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -642.946204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.946204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.946204 (E_RNA) where: Base-Base interactions energy: -428.692 where: short stacking energy: -187.894 Base-Backbone interact. energy: -1.696 local terms energy: -212.558472 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -54.196 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: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -584.699181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.699181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.699181 (E_RNA) where: Base-Base interactions energy: -380.327 where: short stacking energy: -179.490 Base-Backbone interact. energy: -0.864 local terms energy: -203.508461 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -44.459 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: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -474.616883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.616883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.616883 (E_RNA) where: Base-Base interactions energy: -297.264 where: short stacking energy: -147.016 Base-Backbone interact. energy: -1.355 local terms energy: -175.998223 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -431.441368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.441368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.441368 (E_RNA) where: Base-Base interactions energy: -273.885 where: short stacking energy: -130.018 Base-Backbone interact. energy: 0.401 local terms energy: -157.957791 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -22.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -313.337499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.337499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.337499 (E_RNA) where: Base-Base interactions energy: -169.849 where: short stacking energy: -91.339 Base-Backbone interact. energy: -0.492 local terms energy: -142.995985 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -6.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -325.127004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.127004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.127004 (E_RNA) where: Base-Base interactions energy: -190.229 where: short stacking energy: -111.650 Base-Backbone interact. energy: 0.936 local terms energy: -135.834883 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -13.792 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: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -206.136492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.136492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.136492 (E_RNA) where: Base-Base interactions energy: -72.847 where: short stacking energy: -65.244 Base-Backbone interact. energy: 0.820 local terms energy: -134.109872 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -5.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -756.068549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.068549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.068549 (E_RNA) where: Base-Base interactions energy: -509.367 where: short stacking energy: -233.005 Base-Backbone interact. energy: 0.135 local terms energy: -246.835664 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -68.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -747.717219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.717219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.717219 (E_RNA) where: Base-Base interactions energy: -510.459 where: short stacking energy: -234.638 Base-Backbone interact. energy: 1.848 local terms energy: -239.106713 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -66.808 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: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -715.024223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.024223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.024223 (E_RNA) where: Base-Base interactions energy: -487.911 where: short stacking energy: -214.343 Base-Backbone interact. energy: 0.459 local terms energy: -227.572497 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -63.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -673.507152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.507152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.507152 (E_RNA) where: Base-Base interactions energy: -451.328 where: short stacking energy: -188.653 Base-Backbone interact. energy: -0.751 local terms energy: -221.427693 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -593.763148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.763148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.763148 (E_RNA) where: Base-Base interactions energy: -407.214 where: short stacking energy: -164.260 Base-Backbone interact. energy: -2.383 local terms energy: -184.165832 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -31.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -521.841670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.841670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.841670 (E_RNA) where: Base-Base interactions energy: -331.409 where: short stacking energy: -156.077 Base-Backbone interact. energy: -0.867 local terms energy: -189.566618 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -34.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -460.919677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.919677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.919677 (E_RNA) where: Base-Base interactions energy: -279.548 where: short stacking energy: -125.791 Base-Backbone interact. energy: -0.983 local terms energy: -180.388830 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -25.897 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: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -418.827612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.827612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.827612 (E_RNA) where: Base-Base interactions energy: -242.388 where: short stacking energy: -123.852 Base-Backbone interact. energy: -1.042 local terms energy: -175.397594 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -18.438 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: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -288.521779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.521779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.521779 (E_RNA) where: Base-Base interactions energy: -154.185 where: short stacking energy: -83.709 Base-Backbone interact. energy: 0.211 local terms energy: -134.547339 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: 5.045 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: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -240.316447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.316447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.316447 (E_RNA) where: Base-Base interactions energy: -120.205 where: short stacking energy: -73.979 Base-Backbone interact. energy: -0.519 local terms energy: -119.592479 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -11.023 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: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -758.688665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.688665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.688665 (E_RNA) where: Base-Base interactions energy: -512.784 where: short stacking energy: -230.868 Base-Backbone interact. energy: -2.212 local terms energy: -243.692947 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -68.217 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: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -718.265308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.265308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.265308 (E_RNA) where: Base-Base interactions energy: -485.283 where: short stacking energy: -218.182 Base-Backbone interact. energy: -0.227 local terms energy: -232.756097 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -63.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -719.534759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.534759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.534759 (E_RNA) where: Base-Base interactions energy: -495.400 where: short stacking energy: -213.234 Base-Backbone interact. energy: -0.241 local terms energy: -223.894150 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -56.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -650.647119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.647119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.647119 (E_RNA) where: Base-Base interactions energy: -434.831 where: short stacking energy: -193.786 Base-Backbone interact. energy: -0.168 local terms energy: -215.648184 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -54.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -590.644556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.644556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.644556 (E_RNA) where: Base-Base interactions energy: -380.872 where: short stacking energy: -170.334 Base-Backbone interact. energy: 0.299 local terms energy: -210.072227 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -485.643325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.643325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.643325 (E_RNA) where: Base-Base interactions energy: -309.641 where: short stacking energy: -151.890 Base-Backbone interact. energy: 0.754 local terms energy: -176.756033 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -24.605 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: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -463.722725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.722725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.722725 (E_RNA) where: Base-Base interactions energy: -287.067 where: short stacking energy: -139.392 Base-Backbone interact. energy: -1.388 local terms energy: -175.268316 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -36.467 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: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -409.484960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.484960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.484960 (E_RNA) where: Base-Base interactions energy: -233.171 where: short stacking energy: -104.971 Base-Backbone interact. energy: -0.323 local terms energy: -175.991198 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -25.045 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: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -262.884516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.884516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.884516 (E_RNA) where: Base-Base interactions energy: -126.802 where: short stacking energy: -89.536 Base-Backbone interact. energy: -1.349 local terms energy: -134.733720 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -1.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -284.052254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.052254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.052254 (E_RNA) where: Base-Base interactions energy: -157.720 where: short stacking energy: -94.087 Base-Backbone interact. energy: -0.973 local terms energy: -125.359080 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -6.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -754.163852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.163852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.163852 (E_RNA) where: Base-Base interactions energy: -520.706 where: short stacking energy: -221.781 Base-Backbone interact. energy: -1.571 local terms energy: -231.887395 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -59.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -734.533779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.533779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.533779 (E_RNA) where: Base-Base interactions energy: -502.660 where: short stacking energy: -224.017 Base-Backbone interact. energy: -2.332 local terms energy: -229.542164 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -64.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -721.546755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.546755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.546755 (E_RNA) where: Base-Base interactions energy: -492.683 where: short stacking energy: -205.231 Base-Backbone interact. energy: -0.508 local terms energy: -228.356099 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -66.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -650.059236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.059236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.059236 (E_RNA) where: Base-Base interactions energy: -429.203 where: short stacking energy: -171.875 Base-Backbone interact. energy: -0.615 local terms energy: -220.241419 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -601.616362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.616362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.616362 (E_RNA) where: Base-Base interactions energy: -415.843 where: short stacking energy: -176.779 Base-Backbone interact. energy: -0.413 local terms energy: -185.360126 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -32.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -512.455231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.455231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.455231 (E_RNA) where: Base-Base interactions energy: -328.483 where: short stacking energy: -159.750 Base-Backbone interact. energy: -2.358 local terms energy: -181.613608 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -411.170574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.170574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.170574 (E_RNA) where: Base-Base interactions energy: -262.674 where: short stacking energy: -130.730 Base-Backbone interact. energy: -0.778 local terms energy: -147.719161 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -26.475 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: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -346.777611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.777611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.777611 (E_RNA) where: Base-Base interactions energy: -212.313 where: short stacking energy: -95.503 Base-Backbone interact. energy: 4.353 local terms energy: -138.817535 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -2.501 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: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -209.434206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.434206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.434206 (E_RNA) where: Base-Base interactions energy: -76.929 where: short stacking energy: -70.545 Base-Backbone interact. energy: -0.428 local terms energy: -132.078151 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -24.059 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: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -262.826070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.826070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.826070 (E_RNA) where: Base-Base interactions energy: -124.634 where: short stacking energy: -76.360 Base-Backbone interact. energy: 7.625 local terms energy: -145.817550 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: 3.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -758.713593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.713593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.713593 (E_RNA) where: Base-Base interactions energy: -518.668 where: short stacking energy: -226.035 Base-Backbone interact. energy: -2.150 local terms energy: -237.895527 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -65.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -741.966700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.966700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.966700 (E_RNA) where: Base-Base interactions energy: -518.496 where: short stacking energy: -231.502 Base-Backbone interact. energy: -0.913 local terms energy: -222.557755 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -59.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -725.942429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.942429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.942429 (E_RNA) where: Base-Base interactions energy: -485.509 where: short stacking energy: -210.140 Base-Backbone interact. energy: -0.588 local terms energy: -239.845769 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -36.069 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: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -649.152863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.152863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.152863 (E_RNA) where: Base-Base interactions energy: -449.500 where: short stacking energy: -180.435 Base-Backbone interact. energy: -0.265 local terms energy: -199.388390 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -617.300597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.300597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.300597 (E_RNA) where: Base-Base interactions energy: -413.146 where: short stacking energy: -181.209 Base-Backbone interact. energy: -1.111 local terms energy: -203.042957 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -541.193482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.193482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.193482 (E_RNA) where: Base-Base interactions energy: -353.669 where: short stacking energy: -157.967 Base-Backbone interact. energy: -0.121 local terms energy: -187.403655 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -27.304 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: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -475.281167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.281167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.281167 (E_RNA) where: Base-Base interactions energy: -307.271 where: short stacking energy: -149.220 Base-Backbone interact. energy: -1.478 local terms energy: -166.532471 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -33.062 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: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -322.165482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.165482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.165482 (E_RNA) where: Base-Base interactions energy: -169.220 where: short stacking energy: -103.798 Base-Backbone interact. energy: -1.671 local terms energy: -151.274213 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -12.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -318.131335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.131335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.131335 (E_RNA) where: Base-Base interactions energy: -165.172 where: short stacking energy: -102.167 Base-Backbone interact. energy: -1.081 local terms energy: -151.878155 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -197.928116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.928116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.928116 (E_RNA) where: Base-Base interactions energy: -58.046 where: short stacking energy: -57.128 Base-Backbone interact. energy: 2.922 local terms energy: -142.804111 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: 1.208 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: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -764.801562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.801562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.801562 (E_RNA) where: Base-Base interactions energy: -511.171 where: short stacking energy: -231.030 Base-Backbone interact. energy: 1.871 local terms energy: -255.501801 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -56.927 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -65.316 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: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -747.187311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.187311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.187311 (E_RNA) where: Base-Base interactions energy: -514.230 where: short stacking energy: -234.267 Base-Backbone interact. energy: -0.773 local terms energy: -232.184959 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -38.000 tors. eta vs tors. theta energy: -63.629 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: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -733.029101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.029101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.029101 (E_RNA) where: Base-Base interactions energy: -498.301 where: short stacking energy: -235.678 Base-Backbone interact. energy: -1.842 local terms energy: -232.885946 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -53.926 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -66.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -635.293405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.293405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.293405 (E_RNA) where: Base-Base interactions energy: -445.100 where: short stacking energy: -184.875 Base-Backbone interact. energy: -1.495 local terms energy: -188.697917 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -42.068 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: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -617.190219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.190219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.190219 (E_RNA) where: Base-Base interactions energy: -419.338 where: short stacking energy: -192.042 Base-Backbone interact. energy: 0.670 local terms energy: -198.522850 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -509.269100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.269100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.269100 (E_RNA) where: Base-Base interactions energy: -309.256 where: short stacking energy: -154.068 Base-Backbone interact. energy: 0.723 local terms energy: -200.735999 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -489.452094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.452094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.452094 (E_RNA) where: Base-Base interactions energy: -304.426 where: short stacking energy: -135.666 Base-Backbone interact. energy: -1.278 local terms energy: -183.747330 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -32.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -367.026385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.026385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.026385 (E_RNA) where: Base-Base interactions energy: -219.468 where: short stacking energy: -116.304 Base-Backbone interact. energy: -0.548 local terms energy: -147.011123 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -20.604 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: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -348.531295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.531295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.531295 (E_RNA) where: Base-Base interactions energy: -203.210 where: short stacking energy: -103.206 Base-Backbone interact. energy: -0.625 local terms energy: -144.696611 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -206.217458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.217458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.217458 (E_RNA) where: Base-Base interactions energy: -61.008 where: short stacking energy: -52.110 Base-Backbone interact. energy: -1.686 local terms energy: -143.523562 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: 7.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -742.640263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.640263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.640263 (E_RNA) where: Base-Base interactions energy: -512.983 where: short stacking energy: -224.152 Base-Backbone interact. energy: -0.730 local terms energy: -228.927890 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -67.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -747.796958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.796958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.796958 (E_RNA) where: Base-Base interactions energy: -514.741 where: short stacking energy: -224.864 Base-Backbone interact. energy: -1.691 local terms energy: -231.364882 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -65.541 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: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -733.870576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.870576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.870576 (E_RNA) where: Base-Base interactions energy: -499.288 where: short stacking energy: -222.900 Base-Backbone interact. energy: -1.364 local terms energy: -233.219292 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -62.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -590.883928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.883928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.883928 (E_RNA) where: Base-Base interactions energy: -380.345 where: short stacking energy: -160.340 Base-Backbone interact. energy: 0.030 local terms energy: -210.569481 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -48.561 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: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -608.671283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.671283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.671283 (E_RNA) where: Base-Base interactions energy: -419.418 where: short stacking energy: -183.351 Base-Backbone interact. energy: -0.712 local terms energy: -188.541955 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -497.191129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.191129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.191129 (E_RNA) where: Base-Base interactions energy: -308.995 where: short stacking energy: -149.745 Base-Backbone interact. energy: -0.571 local terms energy: -187.625105 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -34.524 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: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -490.413575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.413575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.413575 (E_RNA) where: Base-Base interactions energy: -313.347 where: short stacking energy: -151.262 Base-Backbone interact. energy: -0.200 local terms energy: -176.866528 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -317.042300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.042300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.042300 (E_RNA) where: Base-Base interactions energy: -180.313 where: short stacking energy: -97.350 Base-Backbone interact. energy: -1.097 local terms energy: -135.631840 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -18.534 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: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -313.931830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.931830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.931830 (E_RNA) where: Base-Base interactions energy: -168.773 where: short stacking energy: -100.041 Base-Backbone interact. energy: 3.991 local terms energy: -149.149852 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -10.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -190.027996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.027996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.027996 (E_RNA) where: Base-Base interactions energy: -59.130 where: short stacking energy: -57.983 Base-Backbone interact. energy: 0.165 local terms energy: -131.063629 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: 11.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -750.276164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.276164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.276164 (E_RNA) where: Base-Base interactions energy: -510.408 where: short stacking energy: -243.798 Base-Backbone interact. energy: -0.190 local terms energy: -239.678490 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -73.602 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: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -736.494918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.494918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.494918 (E_RNA) where: Base-Base interactions energy: -501.619 where: short stacking energy: -228.168 Base-Backbone interact. energy: -0.036 local terms energy: -234.839593 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -66.592 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: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -729.797255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.797255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.797255 (E_RNA) where: Base-Base interactions energy: -491.759 where: short stacking energy: -225.657 Base-Backbone interact. energy: -1.910 local terms energy: -236.128607 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -59.725 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: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -660.207842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.207842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.207842 (E_RNA) where: Base-Base interactions energy: -447.619 where: short stacking energy: -198.984 Base-Backbone interact. energy: -0.070 local terms energy: -212.518842 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -588.490710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.490710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.490710 (E_RNA) where: Base-Base interactions energy: -376.369 where: short stacking energy: -164.197 Base-Backbone interact. energy: -1.949 local terms energy: -210.173353 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -531.744067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.744067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.744067 (E_RNA) where: Base-Base interactions energy: -349.665 where: short stacking energy: -169.091 Base-Backbone interact. energy: -2.192 local terms energy: -179.886372 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -43.207 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: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -478.180922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.180922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.180922 (E_RNA) where: Base-Base interactions energy: -308.721 where: short stacking energy: -136.481 Base-Backbone interact. energy: 0.806 local terms energy: -170.266341 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -21.650 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: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -327.385732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.385732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.385732 (E_RNA) where: Base-Base interactions energy: -189.633 where: short stacking energy: -99.761 Base-Backbone interact. energy: -2.476 local terms energy: -135.276615 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -10.444 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: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -279.432221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.432221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.432221 (E_RNA) where: Base-Base interactions energy: -159.426 where: short stacking energy: -79.165 Base-Backbone interact. energy: -0.707 local terms energy: -119.299570 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -2.499 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: 271 Temperature: 1.350000 Total energy: -203.384911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.384911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.384911 (E_RNA) where: Base-Base interactions energy: -73.342 where: short stacking energy: -61.097 Base-Backbone interact. energy: -1.309 local terms energy: -128.733821 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: 4.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -748.915371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.915371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.915371 (E_RNA) where: Base-Base interactions energy: -506.904 where: short stacking energy: -227.909 Base-Backbone interact. energy: -0.295 local terms energy: -241.716102 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -65.588 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: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -746.643322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.643322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.643322 (E_RNA) where: Base-Base interactions energy: -508.626 where: short stacking energy: -232.113 Base-Backbone interact. energy: -0.643 local terms energy: -237.373790 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -69.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -710.928083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.928083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.928083 (E_RNA) where: Base-Base interactions energy: -482.277 where: short stacking energy: -217.604 Base-Backbone interact. energy: 2.346 local terms energy: -230.996872 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -53.191 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -61.987 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: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -660.181827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.181827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.181827 (E_RNA) where: Base-Base interactions energy: -440.436 where: short stacking energy: -202.082 Base-Backbone interact. energy: -2.987 local terms energy: -216.759407 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -54.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -596.584624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.584624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.584624 (E_RNA) where: Base-Base interactions energy: -406.677 where: short stacking energy: -167.063 Base-Backbone interact. energy: -1.680 local terms energy: -188.227657 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -41.633 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: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -524.417641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.417641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.417641 (E_RNA) where: Base-Base interactions energy: -351.926 where: short stacking energy: -170.885 Base-Backbone interact. energy: -0.986 local terms energy: -171.505691 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -503.642596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.642596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.642596 (E_RNA) where: Base-Base interactions energy: -326.333 where: short stacking energy: -148.735 Base-Backbone interact. energy: -1.469 local terms energy: -175.840866 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -33.049 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: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -338.266782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.266782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.266782 (E_RNA) where: Base-Base interactions energy: -179.855 where: short stacking energy: -88.525 Base-Backbone interact. energy: -2.098 local terms energy: -156.313536 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -231.021100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.021100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.021100 (E_RNA) where: Base-Base interactions energy: -100.372 where: short stacking energy: -83.688 Base-Backbone interact. energy: -0.136 local terms energy: -130.513018 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -8.024 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: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -198.093548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.093548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.093548 (E_RNA) where: Base-Base interactions energy: -75.577 where: short stacking energy: -45.126 Base-Backbone interact. energy: 0.513 local terms energy: -123.028815 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: 10.094 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: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -763.913293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.913293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.913293 (E_RNA) where: Base-Base interactions energy: -511.235 where: short stacking energy: -233.474 Base-Backbone interact. energy: -0.772 local terms energy: -251.906595 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -76.830 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: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -738.525997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.525997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.525997 (E_RNA) where: Base-Base interactions energy: -495.884 where: short stacking energy: -214.116 Base-Backbone interact. energy: -1.418 local terms energy: -241.223945 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -68.260 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: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -725.125267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.125267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.125267 (E_RNA) where: Base-Base interactions energy: -486.468 where: short stacking energy: -215.062 Base-Backbone interact. energy: -1.544 local terms energy: -237.112691 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -64.352 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: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -663.937956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.937956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.937956 (E_RNA) where: Base-Base interactions energy: -438.330 where: short stacking energy: -191.650 Base-Backbone interact. energy: -2.223 local terms energy: -223.384583 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -49.466 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -54.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -576.537283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.537283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.537283 (E_RNA) where: Base-Base interactions energy: -367.787 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.820 local terms energy: -207.930821 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -47.598 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: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -525.393158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.393158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.393158 (E_RNA) where: Base-Base interactions energy: -343.266 where: short stacking energy: -165.416 Base-Backbone interact. energy: -2.569 local terms energy: -179.558388 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -41.944 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: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -477.032442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.032442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.032442 (E_RNA) where: Base-Base interactions energy: -323.991 where: short stacking energy: -143.445 Base-Backbone interact. energy: -1.639 local terms energy: -151.402506 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -24.767 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: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -327.867192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.867192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.867192 (E_RNA) where: Base-Base interactions energy: -172.525 where: short stacking energy: -95.741 Base-Backbone interact. energy: -1.335 local terms energy: -154.006608 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -12.859 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: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -295.378738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.378738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.378738 (E_RNA) where: Base-Base interactions energy: -151.501 where: short stacking energy: -92.975 Base-Backbone interact. energy: -0.110 local terms energy: -143.767971 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -11.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -197.294565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.294565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.294565 (E_RNA) where: Base-Base interactions energy: -58.226 where: short stacking energy: -47.197 Base-Backbone interact. energy: -1.140 local terms energy: -137.929400 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: 5.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -745.730431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.730431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.730431 (E_RNA) where: Base-Base interactions energy: -492.710 where: short stacking energy: -235.056 Base-Backbone interact. energy: -1.433 local terms energy: -251.587108 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -72.573 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: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -753.454627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.454627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.454627 (E_RNA) where: Base-Base interactions energy: -517.561 where: short stacking energy: -223.581 Base-Backbone interact. energy: -1.198 local terms energy: -234.695111 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -53.102 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -65.342 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: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -670.211307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.211307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.211307 (E_RNA) where: Base-Base interactions energy: -443.738 where: short stacking energy: -196.492 Base-Backbone interact. energy: 2.675 local terms energy: -229.148735 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -54.278 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: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -709.306605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.306605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.306605 (E_RNA) where: Base-Base interactions energy: -474.371 where: short stacking energy: -212.954 Base-Backbone interact. energy: -0.881 local terms energy: -234.054696 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -59.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -593.357380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.357380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.357380 (E_RNA) where: Base-Base interactions energy: -375.031 where: short stacking energy: -170.106 Base-Backbone interact. energy: -1.960 local terms energy: -216.366787 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -48.411 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: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -514.841847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.841847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.841847 (E_RNA) where: Base-Base interactions energy: -317.151 where: short stacking energy: -147.177 Base-Backbone interact. energy: -1.038 local terms energy: -196.651920 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -35.133 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: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -453.506679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.506679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.506679 (E_RNA) where: Base-Base interactions energy: -278.626 where: short stacking energy: -130.699 Base-Backbone interact. energy: -0.578 local terms energy: -174.301907 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -30.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -344.756601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.756601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.756601 (E_RNA) where: Base-Base interactions energy: -175.088 where: short stacking energy: -103.459 Base-Backbone interact. energy: -0.952 local terms energy: -168.717426 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -271.744393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.744393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.744393 (E_RNA) where: Base-Base interactions energy: -120.041 where: short stacking energy: -78.063 Base-Backbone interact. energy: 0.572 local terms energy: -152.275243 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -11.924 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: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -195.649762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.649762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.649762 (E_RNA) where: Base-Base interactions energy: -57.705 where: short stacking energy: -45.899 Base-Backbone interact. energy: -1.255 local terms energy: -136.690301 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -3.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -746.383209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.383209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.383209 (E_RNA) where: Base-Base interactions energy: -505.211 where: short stacking energy: -233.130 Base-Backbone interact. energy: 1.722 local terms energy: -242.893846 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -47.386 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -66.339 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: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -728.165828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.165828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.165828 (E_RNA) where: Base-Base interactions energy: -497.819 where: short stacking energy: -223.000 Base-Backbone interact. energy: -0.625 local terms energy: -229.721997 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -31.186 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: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -661.599872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.599872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.599872 (E_RNA) where: Base-Base interactions energy: -439.542 where: short stacking energy: -195.053 Base-Backbone interact. energy: -3.311 local terms energy: -218.747154 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -41.452 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -705.264727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.264727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.264727 (E_RNA) where: Base-Base interactions energy: -474.558 where: short stacking energy: -213.096 Base-Backbone interact. energy: -0.473 local terms energy: -230.233876 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -62.650 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: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -585.346315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.346315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.346315 (E_RNA) where: Base-Base interactions energy: -389.470 where: short stacking energy: -169.568 Base-Backbone interact. energy: 1.301 local terms energy: -197.177465 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -39.079 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: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -542.824903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.824903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.824903 (E_RNA) where: Base-Base interactions energy: -335.418 where: short stacking energy: -167.659 Base-Backbone interact. energy: -1.296 local terms energy: -206.110352 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -40.743 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: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -460.930947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.930947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.930947 (E_RNA) where: Base-Base interactions energy: -283.175 where: short stacking energy: -133.194 Base-Backbone interact. energy: 1.319 local terms energy: -179.074025 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -340.246582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.246582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.246582 (E_RNA) where: Base-Base interactions energy: -188.272 where: short stacking energy: -130.664 Base-Backbone interact. energy: -0.327 local terms energy: -151.648045 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -31.418 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: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -268.160044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.160044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.160044 (E_RNA) where: Base-Base interactions energy: -115.656 where: short stacking energy: -75.960 Base-Backbone interact. energy: 0.523 local terms energy: -153.026975 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -6.137 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: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -203.253565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.253565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.253565 (E_RNA) where: Base-Base interactions energy: -71.926 where: short stacking energy: -46.113 Base-Backbone interact. energy: 0.714 local terms energy: -132.041710 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -3.379 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: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -753.568913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.568913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.568913 (E_RNA) where: Base-Base interactions energy: -510.438 where: short stacking energy: -234.597 Base-Backbone interact. energy: 0.952 local terms energy: -244.083293 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -69.918 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: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -733.423988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.423988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.423988 (E_RNA) where: Base-Base interactions energy: -492.738 where: short stacking energy: -214.457 Base-Backbone interact. energy: 1.235 local terms energy: -241.921145 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -64.449 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: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -720.564595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.564595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.564595 (E_RNA) where: Base-Base interactions energy: -492.098 where: short stacking energy: -221.026 Base-Backbone interact. energy: -0.135 local terms energy: -228.332069 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -38.803 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: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -658.786844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.786844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.786844 (E_RNA) where: Base-Base interactions energy: -444.552 where: short stacking energy: -194.945 Base-Backbone interact. energy: -1.411 local terms energy: -212.823352 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -33.103 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: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -572.495484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.495484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.495484 (E_RNA) where: Base-Base interactions energy: -363.015 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.454 local terms energy: -209.025863 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -512.787767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.787767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.787767 (E_RNA) where: Base-Base interactions energy: -336.208 where: short stacking energy: -155.649 Base-Backbone interact. energy: 1.620 local terms energy: -178.199999 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -34.736 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: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -453.798826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.798826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.798826 (E_RNA) where: Base-Base interactions energy: -287.604 where: short stacking energy: -131.530 Base-Backbone interact. energy: -1.021 local terms energy: -165.173971 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -23.389 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: 276 Temperature: 1.250000 Total energy: -331.968672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.968672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.968672 (E_RNA) where: Base-Base interactions energy: -193.262 where: short stacking energy: -104.882 Base-Backbone interact. energy: -1.443 local terms energy: -137.263866 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -6.392 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: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -265.785188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.785188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.785188 (E_RNA) where: Base-Base interactions energy: -116.442 where: short stacking energy: -70.709 Base-Backbone interact. energy: -1.049 local terms energy: -148.293935 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -2.026 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: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -201.470724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.470724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.470724 (E_RNA) where: Base-Base interactions energy: -87.907 where: short stacking energy: -54.264 Base-Backbone interact. energy: -1.824 local terms energy: -111.739933 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: 2.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -753.430285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.430285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.430285 (E_RNA) where: Base-Base interactions energy: -521.844 where: short stacking energy: -229.760 Base-Backbone interact. energy: -1.522 local terms energy: -230.064060 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -66.369 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: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -730.246765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.246765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.246765 (E_RNA) where: Base-Base interactions energy: -489.322 where: short stacking energy: -204.625 Base-Backbone interact. energy: -2.262 local terms energy: -238.662547 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -34.034 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: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -724.854136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.854136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.854136 (E_RNA) where: Base-Base interactions energy: -497.407 where: short stacking energy: -223.739 Base-Backbone interact. energy: -0.530 local terms energy: -226.917419 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -64.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -658.268791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.268791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.268791 (E_RNA) where: Base-Base interactions energy: -435.746 where: short stacking energy: -181.413 Base-Backbone interact. energy: -0.481 local terms energy: -222.041544 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -53.371 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: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -607.619564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.619564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.619564 (E_RNA) where: Base-Base interactions energy: -415.656 where: short stacking energy: -161.991 Base-Backbone interact. energy: -1.026 local terms energy: -190.937296 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -42.690 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: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -502.523903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.523903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.523903 (E_RNA) where: Base-Base interactions energy: -323.330 where: short stacking energy: -148.017 Base-Backbone interact. energy: -1.127 local terms energy: -178.067608 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -33.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -468.304125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.304125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.304125 (E_RNA) where: Base-Base interactions energy: -306.043 where: short stacking energy: -137.315 Base-Backbone interact. energy: -1.083 local terms energy: -161.178654 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -26.166 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: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -342.584992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.584992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.584992 (E_RNA) where: Base-Base interactions energy: -203.941 where: short stacking energy: -111.220 Base-Backbone interact. energy: 1.390 local terms energy: -140.034210 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -14.415 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: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -244.736685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.736685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.736685 (E_RNA) where: Base-Base interactions energy: -104.867 where: short stacking energy: -77.696 Base-Backbone interact. energy: 3.984 local terms energy: -143.853554 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -222.839699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.839699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.839699 (E_RNA) where: Base-Base interactions energy: -98.440 where: short stacking energy: -46.272 Base-Backbone interact. energy: -0.791 local terms energy: -123.608548 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: 0.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -755.505547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.505547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.505547 (E_RNA) where: Base-Base interactions energy: -515.950 where: short stacking energy: -222.859 Base-Backbone interact. energy: -1.020 local terms energy: -238.535191 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -65.597 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: 278 Temperature: 0.950000 Total energy: -732.370320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.370320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.370320 (E_RNA) where: Base-Base interactions energy: -498.847 where: short stacking energy: -221.861 Base-Backbone interact. energy: 0.700 local terms energy: -234.223364 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -67.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -719.677755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.677755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.677755 (E_RNA) where: Base-Base interactions energy: -476.457 where: short stacking energy: -206.618 Base-Backbone interact. energy: -2.688 local terms energy: -240.532924 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -59.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -650.323336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.323336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.323336 (E_RNA) where: Base-Base interactions energy: -427.817 where: short stacking energy: -191.083 Base-Backbone interact. energy: -0.706 local terms energy: -221.800770 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -59.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -541.385329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.385329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.385329 (E_RNA) where: Base-Base interactions energy: -346.342 where: short stacking energy: -160.557 Base-Backbone interact. energy: -0.872 local terms energy: -194.171673 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -38.896 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: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -606.067610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.067610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.067610 (E_RNA) where: Base-Base interactions energy: -414.185 where: short stacking energy: -187.179 Base-Backbone interact. energy: -2.236 local terms energy: -189.647033 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -49.670 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: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -457.514832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.514832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.514832 (E_RNA) where: Base-Base interactions energy: -285.767 where: short stacking energy: -116.963 Base-Backbone interact. energy: -0.864 local terms energy: -170.884088 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -17.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -352.004874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.004874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.004874 (E_RNA) where: Base-Base interactions energy: -194.336 where: short stacking energy: -116.046 Base-Backbone interact. energy: -1.367 local terms energy: -156.302177 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -18.209 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: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -212.029425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.029425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.029425 (E_RNA) where: Base-Base interactions energy: -102.314 where: short stacking energy: -53.812 Base-Backbone interact. energy: 0.727 local terms energy: -110.442579 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: 10.875 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: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -198.549840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.549840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.549840 (E_RNA) where: Base-Base interactions energy: -69.339 where: short stacking energy: -64.921 Base-Backbone interact. energy: 4.753 local terms energy: -133.963606 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: 3.613 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: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -746.607483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.607483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.607483 (E_RNA) where: Base-Base interactions energy: -503.101 where: short stacking energy: -230.065 Base-Backbone interact. energy: -0.606 local terms energy: -242.901184 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -72.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -732.591035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.591035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.591035 (E_RNA) where: Base-Base interactions energy: -503.064 where: short stacking energy: -226.455 Base-Backbone interact. energy: 0.134 local terms energy: -229.660335 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -65.719 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: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -704.255209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.255209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.255209 (E_RNA) where: Base-Base interactions energy: -484.600 where: short stacking energy: -220.629 Base-Backbone interact. energy: -1.285 local terms energy: -218.370240 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -63.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -643.913457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.913457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.913457 (E_RNA) where: Base-Base interactions energy: -423.521 where: short stacking energy: -191.243 Base-Backbone interact. energy: -2.103 local terms energy: -218.289676 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -52.847 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: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -567.806876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.806876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.806876 (E_RNA) where: Base-Base interactions energy: -356.748 where: short stacking energy: -143.325 Base-Backbone interact. energy: 0.215 local terms energy: -211.273823 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -38.993 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: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -607.033574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.033574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.033574 (E_RNA) where: Base-Base interactions energy: -396.327 where: short stacking energy: -177.821 Base-Backbone interact. energy: -0.297 local terms energy: -210.409721 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -47.235 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: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -453.731685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.731685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.731685 (E_RNA) where: Base-Base interactions energy: -285.147 where: short stacking energy: -127.314 Base-Backbone interact. energy: -0.751 local terms energy: -167.834470 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -26.157 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: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -350.419118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.419118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.419118 (E_RNA) where: Base-Base interactions energy: -189.393 where: short stacking energy: -109.499 Base-Backbone interact. energy: -0.382 local terms energy: -160.643906 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -211.652629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.652629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.652629 (E_RNA) where: Base-Base interactions energy: -72.565 where: short stacking energy: -53.556 Base-Backbone interact. energy: 1.723 local terms energy: -140.810295 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -1.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -182.966971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.966971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.966971 (E_RNA) where: Base-Base interactions energy: -60.428 where: short stacking energy: -56.330 Base-Backbone interact. energy: -1.331 local terms energy: -121.207606 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: 7.328 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: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -764.157413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.157413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.157413 (E_RNA) where: Base-Base interactions energy: -522.255 where: short stacking energy: -241.914 Base-Backbone interact. energy: -1.144 local terms energy: -240.758685 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -56.727 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -67.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -723.401037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.401037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.401037 (E_RNA) where: Base-Base interactions energy: -488.986 where: short stacking energy: -218.837 Base-Backbone interact. energy: -1.110 local terms energy: -233.305150 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -35.050 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: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -700.231800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.231800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.231800 (E_RNA) where: Base-Base interactions energy: -462.754 where: short stacking energy: -198.492 Base-Backbone interact. energy: -0.606 local terms energy: -236.871686 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -60.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -659.777135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.777135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.777135 (E_RNA) where: Base-Base interactions energy: -450.979 where: short stacking energy: -192.997 Base-Backbone interact. energy: -2.132 local terms energy: -206.665902 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -53.322 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: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -602.963685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.963685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.963685 (E_RNA) where: Base-Base interactions energy: -415.848 where: short stacking energy: -176.790 Base-Backbone interact. energy: -0.417 local terms energy: -186.698547 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -498.754640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.754640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.754640 (E_RNA) where: Base-Base interactions energy: -326.132 where: short stacking energy: -138.703 Base-Backbone interact. energy: -1.088 local terms energy: -171.534949 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -27.096 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: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -419.893202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.893202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.893202 (E_RNA) where: Base-Base interactions energy: -244.132 where: short stacking energy: -131.239 Base-Backbone interact. energy: -2.412 local terms energy: -173.349059 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -30.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -319.097574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.097574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.097574 (E_RNA) where: Base-Base interactions energy: -174.750 where: short stacking energy: -93.181 Base-Backbone interact. energy: -1.764 local terms energy: -142.583724 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -16.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -242.263823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.263823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.263823 (E_RNA) where: Base-Base interactions energy: -101.474 where: short stacking energy: -85.781 Base-Backbone interact. energy: -0.257 local terms energy: -140.532732 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: 1.609 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: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -185.256338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.256338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.256338 (E_RNA) where: Base-Base interactions energy: -45.919 where: short stacking energy: -41.888 Base-Backbone interact. energy: -0.833 local terms energy: -138.503633 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: 8.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -772.676208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.676208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.676208 (E_RNA) where: Base-Base interactions energy: -520.421 where: short stacking energy: -245.173 Base-Backbone interact. energy: -1.119 local terms energy: -251.137022 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -49.054 flat angles P-C4'-P energy: -37.410 tors. eta vs tors. theta energy: -72.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -738.420235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.420235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.420235 (E_RNA) where: Base-Base interactions energy: -481.117 where: short stacking energy: -220.436 Base-Backbone interact. energy: -0.559 local terms energy: -256.744228 where: bonds (distance) C4'-P energy: -51.827 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -70.264 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: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -715.116789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.116789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.116789 (E_RNA) where: Base-Base interactions energy: -488.225 where: short stacking energy: -221.638 Base-Backbone interact. energy: -0.865 local terms energy: -226.026183 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -51.168 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -63.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -633.418009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.418009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.418009 (E_RNA) where: Base-Base interactions energy: -421.614 where: short stacking energy: -185.851 Base-Backbone interact. energy: 2.608 local terms energy: -214.412572 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -650.681466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.681466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.681466 (E_RNA) where: Base-Base interactions energy: -430.044 where: short stacking energy: -185.227 Base-Backbone interact. energy: -0.789 local terms energy: -219.847867 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -57.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -523.121285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.121285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.121285 (E_RNA) where: Base-Base interactions energy: -334.460 where: short stacking energy: -153.022 Base-Backbone interact. energy: -0.055 local terms energy: -188.605920 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -450.905482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.905482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.905482 (E_RNA) where: Base-Base interactions energy: -282.940 where: short stacking energy: -131.640 Base-Backbone interact. energy: 0.632 local terms energy: -168.597963 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -31.136 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: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -317.588558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.588558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.588558 (E_RNA) where: Base-Base interactions energy: -167.556 where: short stacking energy: -96.682 Base-Backbone interact. energy: -0.824 local terms energy: -149.208438 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -10.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -212.179996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.179996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.179996 (E_RNA) where: Base-Base interactions energy: -76.130 where: short stacking energy: -65.774 Base-Backbone interact. energy: -0.702 local terms energy: -135.347852 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: 6.318 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: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -240.681634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.681634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.681634 (E_RNA) where: Base-Base interactions energy: -98.616 where: short stacking energy: -64.976 Base-Backbone interact. energy: 0.450 local terms energy: -142.516366 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: 6.395 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: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -760.878486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.878486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.878486 (E_RNA) where: Base-Base interactions energy: -511.389 where: short stacking energy: -228.091 Base-Backbone interact. energy: -1.405 local terms energy: -248.083964 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -51.924 flat angles C4'-P-C4' energy: -54.334 flat angles P-C4'-P energy: -36.228 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: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -741.488186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.488186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.488186 (E_RNA) where: Base-Base interactions energy: -487.910 where: short stacking energy: -236.630 Base-Backbone interact. energy: -0.598 local terms energy: -252.979697 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -52.142 flat angles P-C4'-P energy: -33.145 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: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -736.262048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.262048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.262048 (E_RNA) where: Base-Base interactions energy: -495.602 where: short stacking energy: -221.044 Base-Backbone interact. energy: -0.235 local terms energy: -240.425463 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -48.748 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -31.273 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: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -666.552712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.552712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.552712 (E_RNA) where: Base-Base interactions energy: -447.849 where: short stacking energy: -193.252 Base-Backbone interact. energy: -0.068 local terms energy: -218.635461 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -31.980 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: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -658.821408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.821408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.821408 (E_RNA) where: Base-Base interactions energy: -453.394 where: short stacking energy: -198.702 Base-Backbone interact. energy: 0.125 local terms energy: -205.552266 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -51.897 flat angles P-C4'-P energy: -25.730 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: 282 Temperature: 1.150000 Total energy: -548.250316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.250316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.250316 (E_RNA) where: Base-Base interactions energy: -349.453 where: short stacking energy: -149.606 Base-Backbone interact. energy: 1.602 local terms energy: -200.399592 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -33.895 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: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -417.206767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.206767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.206767 (E_RNA) where: Base-Base interactions energy: -249.189 where: short stacking energy: -109.674 Base-Backbone interact. energy: -0.735 local terms energy: -167.282281 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -288.087372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.087372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.087372 (E_RNA) where: Base-Base interactions energy: -168.239 where: short stacking energy: -92.816 Base-Backbone interact. energy: 6.424 local terms energy: -126.272309 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -5.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -292.561882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.561882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.561882 (E_RNA) where: Base-Base interactions energy: -153.176 where: short stacking energy: -97.324 Base-Backbone interact. energy: -0.202 local terms energy: -139.183676 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -12.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -212.254307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.254307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.254307 (E_RNA) where: Base-Base interactions energy: -65.962 where: short stacking energy: -60.478 Base-Backbone interact. energy: -0.689 local terms energy: -145.603920 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -3.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -765.272211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.272211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.272211 (E_RNA) where: Base-Base interactions energy: -516.556 where: short stacking energy: -236.869 Base-Backbone interact. energy: -0.558 local terms energy: -248.158316 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -54.106 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -65.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -729.808880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.808880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.808880 (E_RNA) where: Base-Base interactions energy: -485.775 where: short stacking energy: -225.723 Base-Backbone interact. energy: -0.232 local terms energy: -243.802552 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -64.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -728.581365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.581365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.581365 (E_RNA) where: Base-Base interactions energy: -495.012 where: short stacking energy: -211.579 Base-Backbone interact. energy: -0.062 local terms energy: -233.508036 where: bonds (distance) C4'-P energy: -49.054 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -65.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -697.292113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.292113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.292113 (E_RNA) where: Base-Base interactions energy: -498.865 where: short stacking energy: -207.657 Base-Backbone interact. energy: -1.712 local terms energy: -196.714744 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -628.291898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.291898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.291898 (E_RNA) where: Base-Base interactions energy: -440.399 where: short stacking energy: -195.255 Base-Backbone interact. energy: -0.794 local terms energy: -187.099698 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -44.519 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: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -595.243041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.243041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.243041 (E_RNA) where: Base-Base interactions energy: -402.020 where: short stacking energy: -184.964 Base-Backbone interact. energy: -0.346 local terms energy: -192.876900 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -378.476827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.476827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.476827 (E_RNA) where: Base-Base interactions energy: -223.642 where: short stacking energy: -112.387 Base-Backbone interact. energy: -0.173 local terms energy: -154.661382 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -14.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -356.509423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.509423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.509423 (E_RNA) where: Base-Base interactions energy: -201.892 where: short stacking energy: -119.158 Base-Backbone interact. energy: 0.189 local terms energy: -154.805709 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -13.154 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: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -317.047147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.047147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.047147 (E_RNA) where: Base-Base interactions energy: -171.265 where: short stacking energy: -97.635 Base-Backbone interact. energy: 0.834 local terms energy: -146.615507 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -11.648 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: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -206.080775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.080775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.080775 (E_RNA) where: Base-Base interactions energy: -89.819 where: short stacking energy: -85.429 Base-Backbone interact. energy: -0.790 local terms energy: -115.471784 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: 1.263 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: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -744.078793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.078793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.078793 (E_RNA) where: Base-Base interactions energy: -499.320 where: short stacking energy: -216.372 Base-Backbone interact. energy: -0.968 local terms energy: -243.790570 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -52.898 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -70.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -732.519345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.519345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.519345 (E_RNA) where: Base-Base interactions energy: -498.110 where: short stacking energy: -218.929 Base-Backbone interact. energy: -1.819 local terms energy: -232.590192 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -36.435 tors. eta vs tors. theta energy: -58.620 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: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -709.439796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.439796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.439796 (E_RNA) where: Base-Base interactions energy: -499.315 where: short stacking energy: -223.693 Base-Backbone interact. energy: -0.205 local terms energy: -209.920104 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -54.395 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -60.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -675.674735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.674735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.674735 (E_RNA) where: Base-Base interactions energy: -469.323 where: short stacking energy: -192.806 Base-Backbone interact. energy: -0.616 local terms energy: -205.736313 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -614.676267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.676267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.676267 (E_RNA) where: Base-Base interactions energy: -409.976 where: short stacking energy: -179.157 Base-Backbone interact. energy: -1.119 local terms energy: -203.581502 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -592.133647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.133647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.133647 (E_RNA) where: Base-Base interactions energy: -384.043 where: short stacking energy: -176.790 Base-Backbone interact. energy: 3.146 local terms energy: -211.236319 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -53.929 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: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -410.137085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.137085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.137085 (E_RNA) where: Base-Base interactions energy: -240.025 where: short stacking energy: -123.721 Base-Backbone interact. energy: -0.738 local terms energy: -169.374953 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -29.693 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: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -382.516841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.516841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.516841 (E_RNA) where: Base-Base interactions energy: -241.375 where: short stacking energy: -111.305 Base-Backbone interact. energy: -1.244 local terms energy: -139.898588 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -17.331 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: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -289.564011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.564011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.564011 (E_RNA) where: Base-Base interactions energy: -156.548 where: short stacking energy: -74.462 Base-Backbone interact. energy: -1.536 local terms energy: -131.479492 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -6.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -214.699801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.699801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.699801 (E_RNA) where: Base-Base interactions energy: -81.402 where: short stacking energy: -83.631 Base-Backbone interact. energy: -0.777 local terms energy: -132.520224 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -15.522 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: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -743.731060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.731060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.731060 (E_RNA) where: Base-Base interactions energy: -501.512 where: short stacking energy: -231.727 Base-Backbone interact. energy: -0.131 local terms energy: -242.088502 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -68.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -738.519496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.519496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.519496 (E_RNA) where: Base-Base interactions energy: -490.513 where: short stacking energy: -215.817 Base-Backbone interact. energy: -2.141 local terms energy: -245.865611 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -54.193 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -62.400 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: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -729.025194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.025194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.025194 (E_RNA) where: Base-Base interactions energy: -508.727 where: short stacking energy: -230.948 Base-Backbone interact. energy: 0.337 local terms energy: -220.635158 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -28.534 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: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -713.684047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.684047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.684047 (E_RNA) where: Base-Base interactions energy: -495.392 where: short stacking energy: -215.625 Base-Backbone interact. energy: -1.823 local terms energy: -216.468602 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -56.145 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: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -623.412079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.412079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.412079 (E_RNA) where: Base-Base interactions energy: -422.968 where: short stacking energy: -162.936 Base-Backbone interact. energy: -2.078 local terms energy: -198.365843 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -598.009886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.009886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.009886 (E_RNA) where: Base-Base interactions energy: -388.329 where: short stacking energy: -170.887 Base-Backbone interact. energy: 0.457 local terms energy: -210.138201 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -406.445122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.445122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.445122 (E_RNA) where: Base-Base interactions energy: -245.240 where: short stacking energy: -112.973 Base-Backbone interact. energy: -1.298 local terms energy: -159.906907 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -9.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -322.633790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.633790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.633790 (E_RNA) where: Base-Base interactions energy: -161.648 where: short stacking energy: -94.667 Base-Backbone interact. energy: -0.773 local terms energy: -160.212356 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -7.429 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: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -366.420847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.420847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.420847 (E_RNA) where: Base-Base interactions energy: -199.066 where: short stacking energy: -110.036 Base-Backbone interact. energy: -1.681 local terms energy: -165.673505 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -24.723 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: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -206.050819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.050819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.050819 (E_RNA) where: Base-Base interactions energy: -67.912 where: short stacking energy: -54.582 Base-Backbone interact. energy: 0.615 local terms energy: -138.754364 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -751.223170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.223170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.223170 (E_RNA) where: Base-Base interactions energy: -509.809 where: short stacking energy: -237.281 Base-Backbone interact. energy: -0.033 local terms energy: -241.380537 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -32.094 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: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -716.015589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.015589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.015589 (E_RNA) where: Base-Base interactions energy: -492.677 where: short stacking energy: -211.472 Base-Backbone interact. energy: -1.084 local terms energy: -222.254218 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -61.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -709.459234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.459234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.459234 (E_RNA) where: Base-Base interactions energy: -478.065 where: short stacking energy: -209.072 Base-Backbone interact. energy: -0.828 local terms energy: -230.566308 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -56.419 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: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -671.580864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.580864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.580864 (E_RNA) where: Base-Base interactions energy: -474.308 where: short stacking energy: -196.339 Base-Backbone interact. energy: -1.744 local terms energy: -195.528997 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -625.367136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.367136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.367136 (E_RNA) where: Base-Base interactions energy: -423.126 where: short stacking energy: -183.000 Base-Backbone interact. energy: -2.780 local terms energy: -199.461727 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -44.677 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: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -586.510424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.510424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.510424 (E_RNA) where: Base-Base interactions energy: -396.550 where: short stacking energy: -149.056 Base-Backbone interact. energy: -0.909 local terms energy: -189.051649 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -31.073 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: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -461.305620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.305620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.305620 (E_RNA) where: Base-Base interactions energy: -287.376 where: short stacking energy: -144.699 Base-Backbone interact. energy: -0.887 local terms energy: -173.042249 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -29.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -294.781790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.781790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.781790 (E_RNA) where: Base-Base interactions energy: -159.649 where: short stacking energy: -78.851 Base-Backbone interact. energy: -0.089 local terms energy: -135.043389 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: 5.728 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: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -372.730335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.730335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.730335 (E_RNA) where: Base-Base interactions energy: -200.948 where: short stacking energy: -93.255 Base-Backbone interact. energy: -0.083 local terms energy: -171.698681 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -21.889 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: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -201.916293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.916293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.916293 (E_RNA) where: Base-Base interactions energy: -73.386 where: short stacking energy: -63.964 Base-Backbone interact. energy: -0.385 local terms energy: -128.145408 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -13.889 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: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -752.835319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.835319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.835319 (E_RNA) where: Base-Base interactions energy: -520.619 where: short stacking energy: -232.645 Base-Backbone interact. energy: -0.011 local terms energy: -232.204929 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -70.737 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: 287 Temperature: 0.950000 Total energy: -726.076047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.076047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.076047 (E_RNA) where: Base-Base interactions energy: -485.505 where: short stacking energy: -206.618 Base-Backbone interact. energy: -0.473 local terms energy: -240.098511 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -64.398 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: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -718.556783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.556783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.556783 (E_RNA) where: Base-Base interactions energy: -502.643 where: short stacking energy: -223.137 Base-Backbone interact. energy: -0.382 local terms energy: -215.531287 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -60.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -667.434628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.434628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.434628 (E_RNA) where: Base-Base interactions energy: -465.871 where: short stacking energy: -201.892 Base-Backbone interact. energy: -0.988 local terms energy: -200.575322 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -50.542 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: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -602.714734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.714734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.714734 (E_RNA) where: Base-Base interactions energy: -408.734 where: short stacking energy: -171.838 Base-Backbone interact. energy: -0.903 local terms energy: -193.077819 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -610.112895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.112895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.112895 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -169.139 Base-Backbone interact. energy: -1.239 local terms energy: -199.430485 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -44.286 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: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -506.197348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.197348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.197348 (E_RNA) where: Base-Base interactions energy: -309.576 where: short stacking energy: -148.302 Base-Backbone interact. energy: -1.148 local terms energy: -195.473284 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -346.244451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.244451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.244451 (E_RNA) where: Base-Base interactions energy: -181.259 where: short stacking energy: -92.940 Base-Backbone interact. energy: -0.898 local terms energy: -164.087566 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -271.717108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.717108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.717108 (E_RNA) where: Base-Base interactions energy: -134.541 where: short stacking energy: -84.386 Base-Backbone interact. energy: -0.031 local terms energy: -137.144346 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: 2.043 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: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -201.915622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.915622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.915622 (E_RNA) where: Base-Base interactions energy: -66.580 where: short stacking energy: -61.843 Base-Backbone interact. energy: -0.416 local terms energy: -134.918923 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -7.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -745.077185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.077185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.077185 (E_RNA) where: Base-Base interactions energy: -507.875 where: short stacking energy: -225.230 Base-Backbone interact. energy: -3.345 local terms energy: -233.857090 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -64.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -748.982182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.982182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.982182 (E_RNA) where: Base-Base interactions energy: -500.940 where: short stacking energy: -220.992 Base-Backbone interact. energy: -1.815 local terms energy: -246.227397 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -38.312 tors. eta vs tors. theta energy: -68.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -707.885042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.885042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.885042 (E_RNA) where: Base-Base interactions energy: -497.722 where: short stacking energy: -232.915 Base-Backbone interact. energy: -1.932 local terms energy: -208.230431 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -59.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -686.453734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.453734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.453734 (E_RNA) where: Base-Base interactions energy: -475.124 where: short stacking energy: -198.240 Base-Backbone interact. energy: -2.759 local terms energy: -208.570876 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -53.972 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: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -596.804123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.804123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.804123 (E_RNA) where: Base-Base interactions energy: -399.523 where: short stacking energy: -164.994 Base-Backbone interact. energy: 1.507 local terms energy: -198.787828 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -45.477 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: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -594.121995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.121995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.121995 (E_RNA) where: Base-Base interactions energy: -417.856 where: short stacking energy: -159.144 Base-Backbone interact. energy: -1.827 local terms energy: -174.439540 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -574.590088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.590088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.590088 (E_RNA) where: Base-Base interactions energy: -391.781 where: short stacking energy: -163.084 Base-Backbone interact. energy: 0.327 local terms energy: -183.136408 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -344.624329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.624329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.624329 (E_RNA) where: Base-Base interactions energy: -191.369 where: short stacking energy: -80.520 Base-Backbone interact. energy: -0.362 local terms energy: -152.894085 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -319.695625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.695625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.695625 (E_RNA) where: Base-Base interactions energy: -176.924 where: short stacking energy: -89.134 Base-Backbone interact. energy: -1.056 local terms energy: -141.715684 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -8.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -194.863927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.863927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.863927 (E_RNA) where: Base-Base interactions energy: -52.576 where: short stacking energy: -43.632 Base-Backbone interact. energy: -0.502 local terms energy: -141.785722 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: 3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -756.568998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.568998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.568998 (E_RNA) where: Base-Base interactions energy: -520.993 where: short stacking energy: -237.902 Base-Backbone interact. energy: -1.755 local terms energy: -233.821417 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -38.881 tors. eta vs tors. theta energy: -63.607 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: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -738.224951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.224951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.224951 (E_RNA) where: Base-Base interactions energy: -489.891 where: short stacking energy: -224.782 Base-Backbone interact. energy: -1.473 local terms energy: -246.860776 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -35.982 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: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -727.776010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.776010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.776010 (E_RNA) where: Base-Base interactions energy: -516.488 where: short stacking energy: -228.328 Base-Backbone interact. energy: 1.653 local terms energy: -212.940713 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -56.086 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: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -721.883512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.883512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.883512 (E_RNA) where: Base-Base interactions energy: -507.583 where: short stacking energy: -217.673 Base-Backbone interact. energy: -1.093 local terms energy: -213.208120 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -58.394 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: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -622.738551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.738551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.738551 (E_RNA) where: Base-Base interactions energy: -416.397 where: short stacking energy: -186.933 Base-Backbone interact. energy: 0.035 local terms energy: -206.376942 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -48.268 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: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -600.393752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.393752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.393752 (E_RNA) where: Base-Base interactions energy: -403.439 where: short stacking energy: -172.534 Base-Backbone interact. energy: -1.386 local terms energy: -195.568659 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -24.766 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: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -577.689238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.689238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.689238 (E_RNA) where: Base-Base interactions energy: -383.933 where: short stacking energy: -182.856 Base-Backbone interact. energy: 2.169 local terms energy: -195.925419 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -357.606668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.606668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.606668 (E_RNA) where: Base-Base interactions energy: -205.662 where: short stacking energy: -103.334 Base-Backbone interact. energy: 0.739 local terms energy: -152.683037 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -4.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -320.803867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.803867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.803867 (E_RNA) where: Base-Base interactions energy: -162.088 where: short stacking energy: -101.865 Base-Backbone interact. energy: -0.759 local terms energy: -157.956838 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -18.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -223.716361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.716361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.716361 (E_RNA) where: Base-Base interactions energy: -83.202 where: short stacking energy: -71.850 Base-Backbone interact. energy: 0.362 local terms energy: -140.875985 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -12.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -766.645565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.645565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.645565 (E_RNA) where: Base-Base interactions energy: -520.394 where: short stacking energy: -231.623 Base-Backbone interact. energy: -2.054 local terms energy: -244.198433 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -31.885 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: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -733.595928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.595928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.595928 (E_RNA) where: Base-Base interactions energy: -491.271 where: short stacking energy: -231.455 Base-Backbone interact. energy: -1.526 local terms energy: -240.798998 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -66.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -712.615184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.615184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.615184 (E_RNA) where: Base-Base interactions energy: -504.421 where: short stacking energy: -211.691 Base-Backbone interact. energy: -0.767 local terms energy: -207.426208 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -53.075 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: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -703.714318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.714318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.714318 (E_RNA) where: Base-Base interactions energy: -485.461 where: short stacking energy: -179.358 Base-Backbone interact. energy: -1.626 local terms energy: -216.627563 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -618.747565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.747565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.747565 (E_RNA) where: Base-Base interactions energy: -417.497 where: short stacking energy: -188.252 Base-Backbone interact. energy: -0.821 local terms energy: -200.429455 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -41.963 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -45.301 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: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -619.547359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.547359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.547359 (E_RNA) where: Base-Base interactions energy: -414.427 where: short stacking energy: -175.507 Base-Backbone interact. energy: -0.936 local terms energy: -204.184227 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -571.339919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.339919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.339919 (E_RNA) where: Base-Base interactions energy: -376.614 where: short stacking energy: -152.249 Base-Backbone interact. energy: -0.380 local terms energy: -194.346417 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -329.155418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.155418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.155418 (E_RNA) where: Base-Base interactions energy: -180.129 where: short stacking energy: -98.150 Base-Backbone interact. energy: -2.864 local terms energy: -146.162721 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -15.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -219.014908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.014908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.014908 (E_RNA) where: Base-Base interactions energy: -70.986 where: short stacking energy: -63.497 Base-Backbone interact. energy: -1.752 local terms energy: -146.276441 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: 1.558 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: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -247.093714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.093714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.093714 (E_RNA) where: Base-Base interactions energy: -141.704 where: short stacking energy: -85.777 Base-Backbone interact. energy: 0.130 local terms energy: -105.519422 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -10.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -767.213325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.213325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.213325 (E_RNA) where: Base-Base interactions energy: -524.306 where: short stacking energy: -233.591 Base-Backbone interact. energy: 0.691 local terms energy: -243.597883 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -48.475 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -71.282 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: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -740.668669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.668669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.668669 (E_RNA) where: Base-Base interactions energy: -502.696 where: short stacking energy: -229.474 Base-Backbone interact. energy: -1.710 local terms energy: -236.262310 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -65.579 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: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -729.168287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.168287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.168287 (E_RNA) where: Base-Base interactions energy: -513.279 where: short stacking energy: -215.029 Base-Backbone interact. energy: -1.120 local terms energy: -214.770077 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -51.610 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -58.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -721.288434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.288434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.288434 (E_RNA) where: Base-Base interactions energy: -508.855 where: short stacking energy: -200.666 Base-Backbone interact. energy: 0.698 local terms energy: -213.131105 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -53.759 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: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -645.069584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.069584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.069584 (E_RNA) where: Base-Base interactions energy: -438.956 where: short stacking energy: -203.964 Base-Backbone interact. energy: -0.485 local terms energy: -205.628291 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -47.229 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: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -610.593895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.593895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.593895 (E_RNA) where: Base-Base interactions energy: -413.677 where: short stacking energy: -177.089 Base-Backbone interact. energy: 0.476 local terms energy: -197.393556 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -520.077574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.077574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.077574 (E_RNA) where: Base-Base interactions energy: -326.227 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.395 local terms energy: -193.455934 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -47.636 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -37.284 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: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -308.898653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.898653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.898653 (E_RNA) where: Base-Base interactions energy: -158.347 where: short stacking energy: -113.586 Base-Backbone interact. energy: -1.208 local terms energy: -149.344248 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -211.460285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.460285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.460285 (E_RNA) where: Base-Base interactions energy: -84.858 where: short stacking energy: -82.639 Base-Backbone interact. energy: -1.590 local terms energy: -125.012996 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -14.898 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: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -238.583557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.583557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.583557 (E_RNA) where: Base-Base interactions energy: -116.520 where: short stacking energy: -67.520 Base-Backbone interact. energy: -0.436 local terms energy: -121.627791 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -2.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -771.241452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.241452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.241452 (E_RNA) where: Base-Base interactions energy: -518.306 where: short stacking energy: -229.671 Base-Backbone interact. energy: -0.857 local terms energy: -252.077822 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -56.645 flat angles P-C4'-P energy: -32.427 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: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -729.663239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.663239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.663239 (E_RNA) where: Base-Base interactions energy: -503.847 where: short stacking energy: -231.191 Base-Backbone interact. energy: 0.298 local terms energy: -226.114626 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -70.746 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: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -748.707899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.707899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.707899 (E_RNA) where: Base-Base interactions energy: -523.890 where: short stacking energy: -215.611 Base-Backbone interact. energy: 0.122 local terms energy: -224.940511 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -56.763 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: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -703.551468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.551468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.551468 (E_RNA) where: Base-Base interactions energy: -481.883 where: short stacking energy: -209.266 Base-Backbone interact. energy: -1.995 local terms energy: -219.673214 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -58.143 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: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -635.468087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.468087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.468087 (E_RNA) where: Base-Base interactions energy: -424.089 where: short stacking energy: -172.346 Base-Backbone interact. energy: -1.028 local terms energy: -210.351574 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -47.064 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: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -609.994266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.994266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.994266 (E_RNA) where: Base-Base interactions energy: -407.527 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.677 local terms energy: -201.790436 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -48.568 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: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -526.074175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.074175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.074175 (E_RNA) where: Base-Base interactions energy: -329.756 where: short stacking energy: -140.700 Base-Backbone interact. energy: -2.275 local terms energy: -194.042999 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -312.516994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.516994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.516994 (E_RNA) where: Base-Base interactions energy: -153.107 where: short stacking energy: -97.094 Base-Backbone interact. energy: 1.528 local terms energy: -160.938512 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -17.409 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: 292 Temperature: 1.300000 Total energy: -242.390689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.390689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.390689 (E_RNA) where: Base-Base interactions energy: -103.033 where: short stacking energy: -75.153 Base-Backbone interact. energy: -0.146 local terms energy: -139.212031 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -5.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -243.222123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.222123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.222123 (E_RNA) where: Base-Base interactions energy: -132.579 where: short stacking energy: -83.931 Base-Backbone interact. energy: 1.666 local terms energy: -112.309763 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -11.166 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: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -762.402130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.402130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.402130 (E_RNA) where: Base-Base interactions energy: -503.273 where: short stacking energy: -225.448 Base-Backbone interact. energy: -4.172 local terms energy: -254.957449 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -40.272 tors. eta vs tors. theta energy: -72.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -761.496357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.496357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.496357 (E_RNA) where: Base-Base interactions energy: -539.872 where: short stacking energy: -223.372 Base-Backbone interact. energy: -0.676 local terms energy: -220.948373 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -62.261 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: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -722.297077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.297077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.297077 (E_RNA) where: Base-Base interactions energy: -472.057 where: short stacking energy: -234.424 Base-Backbone interact. energy: -0.447 local terms energy: -249.792503 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -76.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -712.328488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.328488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.328488 (E_RNA) where: Base-Base interactions energy: -494.602 where: short stacking energy: -224.946 Base-Backbone interact. energy: -1.808 local terms energy: -215.918047 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -63.541 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: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -613.112241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.112241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.112241 (E_RNA) where: Base-Base interactions energy: -397.491 where: short stacking energy: -175.992 Base-Backbone interact. energy: 0.229 local terms energy: -215.850928 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -51.292 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -43.586 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: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -604.640423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.640423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.640423 (E_RNA) where: Base-Base interactions energy: -415.521 where: short stacking energy: -162.522 Base-Backbone interact. energy: -1.347 local terms energy: -187.772421 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -497.689337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.689337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.689337 (E_RNA) where: Base-Base interactions energy: -333.477 where: short stacking energy: -147.886 Base-Backbone interact. energy: -0.807 local terms energy: -163.405893 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -318.506998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.506998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.506998 (E_RNA) where: Base-Base interactions energy: -178.499 where: short stacking energy: -105.283 Base-Backbone interact. energy: -0.644 local terms energy: -139.363767 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -16.634 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: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -278.729375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.729375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.729375 (E_RNA) where: Base-Base interactions energy: -137.001 where: short stacking energy: -76.222 Base-Backbone interact. energy: -1.798 local terms energy: -139.930973 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -15.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -250.698985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.698985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.698985 (E_RNA) where: Base-Base interactions energy: -121.547 where: short stacking energy: -58.976 Base-Backbone interact. energy: 1.992 local terms energy: -131.144128 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: 4.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -752.089523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.089523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.089523 (E_RNA) where: Base-Base interactions energy: -506.155 where: short stacking energy: -212.895 Base-Backbone interact. energy: -4.884 local terms energy: -241.050468 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -60.509 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: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -770.462546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.462546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.462546 (E_RNA) where: Base-Base interactions energy: -547.450 where: short stacking energy: -221.603 Base-Backbone interact. energy: -0.167 local terms energy: -222.846126 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -65.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -706.273435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.273435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.273435 (E_RNA) where: Base-Base interactions energy: -490.901 where: short stacking energy: -210.260 Base-Backbone interact. energy: -0.244 local terms energy: -215.128442 where: bonds (distance) C4'-P energy: -51.169 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -52.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -712.282242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.282242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.282242 (E_RNA) where: Base-Base interactions energy: -468.507 where: short stacking energy: -223.699 Base-Backbone interact. energy: -0.500 local terms energy: -243.275257 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -34.152 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: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -656.548465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.548465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.548465 (E_RNA) where: Base-Base interactions energy: -451.800 where: short stacking energy: -198.765 Base-Backbone interact. energy: 2.437 local terms energy: -207.184726 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -54.258 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: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -617.827236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.827236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.827236 (E_RNA) where: Base-Base interactions energy: -420.485 where: short stacking energy: -174.137 Base-Backbone interact. energy: -0.786 local terms energy: -196.556260 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -47.447 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: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -473.495967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.495967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.495967 (E_RNA) where: Base-Base interactions energy: -283.445 where: short stacking energy: -143.144 Base-Backbone interact. energy: 1.345 local terms energy: -191.395399 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -307.355312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.355312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.355312 (E_RNA) where: Base-Base interactions energy: -160.185 where: short stacking energy: -97.097 Base-Backbone interact. energy: 0.934 local terms energy: -148.104365 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -17.751 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: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -289.009732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.009732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.009732 (E_RNA) where: Base-Base interactions energy: -147.359 where: short stacking energy: -79.084 Base-Backbone interact. energy: -0.992 local terms energy: -140.658615 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -251.766219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.766219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.766219 (E_RNA) where: Base-Base interactions energy: -133.380 where: short stacking energy: -66.600 Base-Backbone interact. energy: -0.415 local terms energy: -117.970349 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -1.931 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: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -761.169518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.169518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.169518 (E_RNA) where: Base-Base interactions energy: -522.661 where: short stacking energy: -224.689 Base-Backbone interact. energy: -1.390 local terms energy: -237.118610 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -69.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -775.865128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.865128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.865128 (E_RNA) where: Base-Base interactions energy: -544.565 where: short stacking energy: -208.212 Base-Backbone interact. energy: -1.474 local terms energy: -229.826596 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -55.053 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: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -719.492144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.492144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.492144 (E_RNA) where: Base-Base interactions energy: -498.977 where: short stacking energy: -217.519 Base-Backbone interact. energy: -1.786 local terms energy: -218.728707 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -60.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -689.325094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.325094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.325094 (E_RNA) where: Base-Base interactions energy: -444.996 where: short stacking energy: -205.080 Base-Backbone interact. energy: -0.557 local terms energy: -243.771755 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -50.972 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -66.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -613.955380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.955380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.955380 (E_RNA) where: Base-Base interactions energy: -415.377 where: short stacking energy: -190.390 Base-Backbone interact. energy: 0.559 local terms energy: -199.137583 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -599.698197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.698197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.698197 (E_RNA) where: Base-Base interactions energy: -408.941 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.766 local terms energy: -189.991560 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -538.805485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.805485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.805485 (E_RNA) where: Base-Base interactions energy: -344.191 where: short stacking energy: -162.835 Base-Backbone interact. energy: -0.369 local terms energy: -194.246179 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -52.493 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: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -302.729498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.729498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.729498 (E_RNA) where: Base-Base interactions energy: -169.277 where: short stacking energy: -103.997 Base-Backbone interact. energy: -0.852 local terms energy: -132.600489 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -8.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -282.409058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.409058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.409058 (E_RNA) where: Base-Base interactions energy: -137.836 where: short stacking energy: -83.130 Base-Backbone interact. energy: 2.606 local terms energy: -147.179298 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -13.917 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: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -216.336892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.336892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.336892 (E_RNA) where: Base-Base interactions energy: -85.959 where: short stacking energy: -65.494 Base-Backbone interact. energy: 3.062 local terms energy: -133.439119 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -0.696 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: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -799.128445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.128445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.128445 (E_RNA) where: Base-Base interactions energy: -570.443 where: short stacking energy: -221.329 Base-Backbone interact. energy: 3.089 local terms energy: -231.774765 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -56.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -747.769659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.769659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.769659 (E_RNA) where: Base-Base interactions energy: -509.067 where: short stacking energy: -232.828 Base-Backbone interact. energy: -1.295 local terms energy: -237.407651 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -69.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -726.626640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.626640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.626640 (E_RNA) where: Base-Base interactions energy: -491.927 where: short stacking energy: -212.077 Base-Backbone interact. energy: -1.043 local terms energy: -233.656669 where: bonds (distance) C4'-P energy: -51.717 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -53.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -693.205720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.205720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.205720 (E_RNA) where: Base-Base interactions energy: -457.901 where: short stacking energy: -214.130 Base-Backbone interact. energy: -0.824 local terms energy: -234.479806 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -63.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -592.409211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.409211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.409211 (E_RNA) where: Base-Base interactions energy: -416.374 where: short stacking energy: -179.098 Base-Backbone interact. energy: -0.795 local terms energy: -175.240053 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -556.578499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.578499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.578499 (E_RNA) where: Base-Base interactions energy: -370.356 where: short stacking energy: -155.143 Base-Backbone interact. energy: -0.750 local terms energy: -185.472369 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -36.675 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: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -524.104268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.104268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.104268 (E_RNA) where: Base-Base interactions energy: -337.941 where: short stacking energy: -156.247 Base-Backbone interact. energy: -0.869 local terms energy: -185.294022 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -297.896494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.896494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.896494 (E_RNA) where: Base-Base interactions energy: -153.697 where: short stacking energy: -87.678 Base-Backbone interact. energy: 1.382 local terms energy: -145.581769 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: 2.026 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: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -274.419399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.419399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.419399 (E_RNA) where: Base-Base interactions energy: -133.546 where: short stacking energy: -90.815 Base-Backbone interact. energy: -0.995 local terms energy: -139.878318 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -14.245 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: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -194.839467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.839467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.839467 (E_RNA) where: Base-Base interactions energy: -75.202 where: short stacking energy: -58.858 Base-Backbone interact. energy: -2.568 local terms energy: -117.070284 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: 4.072 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: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -772.178443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.178443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.178443 (E_RNA) where: Base-Base interactions energy: -532.142 where: short stacking energy: -223.270 Base-Backbone interact. energy: -3.046 local terms energy: -236.990734 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -58.193 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: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -746.326280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.326280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.326280 (E_RNA) where: Base-Base interactions energy: -520.317 where: short stacking energy: -221.517 Base-Backbone interact. energy: -4.075 local terms energy: -221.933925 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -66.731 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: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -717.773066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.773066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.773066 (E_RNA) where: Base-Base interactions energy: -486.225 where: short stacking energy: -219.705 Base-Backbone interact. energy: -1.553 local terms energy: -229.994865 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -59.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -689.234778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.234778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.234778 (E_RNA) where: Base-Base interactions energy: -463.200 where: short stacking energy: -216.569 Base-Backbone interact. energy: -0.639 local terms energy: -225.395879 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -30.820 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: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -615.417512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.417512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.417512 (E_RNA) where: Base-Base interactions energy: -406.606 where: short stacking energy: -168.677 Base-Backbone interact. energy: -0.102 local terms energy: -208.710055 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -583.018184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.018184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.018184 (E_RNA) where: Base-Base interactions energy: -383.353 where: short stacking energy: -173.343 Base-Backbone interact. energy: -0.339 local terms energy: -199.326062 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -19.627 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: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -507.200243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.200243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.200243 (E_RNA) where: Base-Base interactions energy: -328.566 where: short stacking energy: -143.571 Base-Backbone interact. energy: -0.881 local terms energy: -177.753276 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -40.744 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: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -300.117163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.117163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.117163 (E_RNA) where: Base-Base interactions energy: -135.135 where: short stacking energy: -77.928 Base-Backbone interact. energy: -0.080 local terms energy: -164.902676 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -9.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -254.806417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.806417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.806417 (E_RNA) where: Base-Base interactions energy: -117.286 where: short stacking energy: -78.775 Base-Backbone interact. energy: -0.862 local terms energy: -136.658149 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: 4.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -196.658885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.658885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.658885 (E_RNA) where: Base-Base interactions energy: -65.593 where: short stacking energy: -60.123 Base-Backbone interact. energy: -0.889 local terms energy: -130.177435 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -5.188 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: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -787.982309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.982309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.982309 (E_RNA) where: Base-Base interactions energy: -554.700 where: short stacking energy: -232.866 Base-Backbone interact. energy: -2.038 local terms energy: -231.244830 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -66.597 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: 298 Temperature: 0.950000 Total energy: -745.474266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.474266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.474266 (E_RNA) where: Base-Base interactions energy: -507.941 where: short stacking energy: -227.691 Base-Backbone interact. energy: -2.363 local terms energy: -235.170847 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -49.174 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -65.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -729.321676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.321676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.321676 (E_RNA) where: Base-Base interactions energy: -498.191 where: short stacking energy: -215.766 Base-Backbone interact. energy: -0.537 local terms energy: -230.593673 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -58.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -659.061285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.061285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.061285 (E_RNA) where: Base-Base interactions energy: -427.599 where: short stacking energy: -207.744 Base-Backbone interact. energy: -1.679 local terms energy: -229.782962 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -58.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -637.188447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.188447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.188447 (E_RNA) where: Base-Base interactions energy: -422.247 where: short stacking energy: -186.408 Base-Backbone interact. energy: -1.191 local terms energy: -213.750880 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -590.924611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.924611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.924611 (E_RNA) where: Base-Base interactions energy: -390.853 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.685 local terms energy: -199.386987 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -35.065 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: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -512.465479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.465479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.465479 (E_RNA) where: Base-Base interactions energy: -337.899 where: short stacking energy: -150.566 Base-Backbone interact. energy: -0.598 local terms energy: -173.967896 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -326.800788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.800788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.800788 (E_RNA) where: Base-Base interactions energy: -171.442 where: short stacking energy: -100.466 Base-Backbone interact. energy: -0.733 local terms energy: -154.625976 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -16.240 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: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -226.041822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.041822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.041822 (E_RNA) where: Base-Base interactions energy: -91.682 where: short stacking energy: -81.812 Base-Backbone interact. energy: -0.539 local terms energy: -133.820936 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -7.582 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: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -211.564447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.564447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.564447 (E_RNA) where: Base-Base interactions energy: -88.591 where: short stacking energy: -68.254 Base-Backbone interact. energy: -0.328 local terms energy: -122.644895 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: 1.510 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: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -781.890634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.890634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.890634 (E_RNA) where: Base-Base interactions energy: -545.765 where: short stacking energy: -224.119 Base-Backbone interact. energy: -0.766 local terms energy: -235.359684 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -60.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -753.526552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.526552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.526552 (E_RNA) where: Base-Base interactions energy: -515.521 where: short stacking energy: -217.685 Base-Backbone interact. energy: -1.904 local terms energy: -236.100991 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -61.530 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: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -726.034429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.034429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.034429 (E_RNA) where: Base-Base interactions energy: -485.218 where: short stacking energy: -217.174 Base-Backbone interact. energy: -2.558 local terms energy: -238.259115 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -67.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -666.243941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.243941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.243941 (E_RNA) where: Base-Base interactions energy: -434.683 where: short stacking energy: -212.048 Base-Backbone interact. energy: 0.323 local terms energy: -231.884416 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -27.039 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: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -617.860307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.860307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.860307 (E_RNA) where: Base-Base interactions energy: -404.361 where: short stacking energy: -182.440 Base-Backbone interact. energy: -2.054 local terms energy: -211.444774 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -51.296 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: 299 Temperature: 1.150000 Total energy: -589.611282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.611282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.611282 (E_RNA) where: Base-Base interactions energy: -400.017 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.969 local terms energy: -188.625394 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -40.318 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: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -547.787791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.787791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.787791 (E_RNA) where: Base-Base interactions energy: -363.783 where: short stacking energy: -160.684 Base-Backbone interact. energy: 1.576 local terms energy: -185.580663 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -44.131 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: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -347.484582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.484582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.484582 (E_RNA) where: Base-Base interactions energy: -181.438 where: short stacking energy: -94.609 Base-Backbone interact. energy: 0.757 local terms energy: -166.803564 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -18.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -220.002702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.002702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.002702 (E_RNA) where: Base-Base interactions energy: -96.398 where: short stacking energy: -76.585 Base-Backbone interact. energy: 1.338 local terms energy: -124.943048 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -2.338 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: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -192.858616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.858616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.858616 (E_RNA) where: Base-Base interactions energy: -72.076 where: short stacking energy: -67.994 Base-Backbone interact. energy: -0.324 local terms energy: -120.459083 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -1.616 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: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -777.864422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.864422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.864422 (E_RNA) where: Base-Base interactions energy: -537.955 where: short stacking energy: -231.430 Base-Backbone interact. energy: 2.026 local terms energy: -241.935818 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -54.928 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -60.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -757.523841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.523841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.523841 (E_RNA) where: Base-Base interactions energy: -521.381 where: short stacking energy: -229.601 Base-Backbone interact. energy: 0.305 local terms energy: -236.448697 where: bonds (distance) C4'-P energy: -52.624 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -57.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -739.525568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.525568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.525568 (E_RNA) where: Base-Base interactions energy: -519.366 where: short stacking energy: -227.415 Base-Backbone interact. energy: -0.011 local terms energy: -220.149035 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -25.839 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: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -680.801303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.801303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.801303 (E_RNA) where: Base-Base interactions energy: -465.379 where: short stacking energy: -207.853 Base-Backbone interact. energy: -2.037 local terms energy: -213.385903 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -61.921 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: 300 Temperature: 1.100000 Total energy: -598.831652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.831652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.831652 (E_RNA) where: Base-Base interactions energy: -415.194 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.743 local terms energy: -182.893910 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -46.469 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -36.248 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: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -618.659015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.659015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.659015 (E_RNA) where: Base-Base interactions energy: -418.445 where: short stacking energy: -182.704 Base-Backbone interact. energy: -0.230 local terms energy: -199.983919 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -50.134 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: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -524.608904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.608904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.608904 (E_RNA) where: Base-Base interactions energy: -342.090 where: short stacking energy: -148.287 Base-Backbone interact. energy: -0.212 local terms energy: -182.307412 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -343.168721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.168721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.168721 (E_RNA) where: Base-Base interactions energy: -189.671 where: short stacking energy: -117.496 Base-Backbone interact. energy: -1.068 local terms energy: -152.430010 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -242.195165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.195165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.195165 (E_RNA) where: Base-Base interactions energy: -114.033 where: short stacking energy: -76.191 Base-Backbone interact. energy: -0.971 local terms energy: -127.191338 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: 4.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -224.809414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.809414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.809414 (E_RNA) where: Base-Base interactions energy: -99.330 where: short stacking energy: -83.495 Base-Backbone interact. energy: -1.517 local terms energy: -123.961864 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: 2.499 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: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -767.881753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.881753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.881753 (E_RNA) where: Base-Base interactions energy: -531.007 where: short stacking energy: -224.817 Base-Backbone interact. energy: -0.326 local terms energy: -236.548321 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -64.851 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: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -766.652159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.652159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.652159 (E_RNA) where: Base-Base interactions energy: -521.185 where: short stacking energy: -225.988 Base-Backbone interact. energy: -2.481 local terms energy: -242.986268 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -61.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -735.291472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.291472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.291472 (E_RNA) where: Base-Base interactions energy: -497.918 where: short stacking energy: -233.121 Base-Backbone interact. energy: -1.232 local terms energy: -236.141343 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -67.598 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: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -694.202820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.202820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.202820 (E_RNA) where: Base-Base interactions energy: -474.252 where: short stacking energy: -218.217 Base-Backbone interact. energy: -0.454 local terms energy: -219.497013 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -67.328 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: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -626.011667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.011667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.011667 (E_RNA) where: Base-Base interactions energy: -434.807 where: short stacking energy: -189.672 Base-Backbone interact. energy: -0.560 local terms energy: -190.643937 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -51.500 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: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -580.859843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.859843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.859843 (E_RNA) where: Base-Base interactions energy: -377.709 where: short stacking energy: -159.523 Base-Backbone interact. energy: 0.816 local terms energy: -203.967489 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -44.826 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: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -524.065206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.065206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.065206 (E_RNA) where: Base-Base interactions energy: -352.654 where: short stacking energy: -162.127 Base-Backbone interact. energy: -1.031 local terms energy: -170.380750 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -41.321 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: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -361.812103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.812103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.812103 (E_RNA) where: Base-Base interactions energy: -198.393 where: short stacking energy: -104.762 Base-Backbone interact. energy: -1.254 local terms energy: -162.165466 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -269.023854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.023854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.023854 (E_RNA) where: Base-Base interactions energy: -137.604 where: short stacking energy: -71.961 Base-Backbone interact. energy: -0.260 local terms energy: -131.159998 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -20.870 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: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -199.829872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.829872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.829872 (E_RNA) where: Base-Base interactions energy: -69.907 where: short stacking energy: -55.794 Base-Backbone interact. energy: 0.886 local terms energy: -130.809068 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: 2.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -780.888584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.888584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.888584 (E_RNA) where: Base-Base interactions energy: -544.214 where: short stacking energy: -223.807 Base-Backbone interact. energy: -0.864 local terms energy: -235.810862 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -50.612 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -58.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -761.198211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.198211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.198211 (E_RNA) where: Base-Base interactions energy: -520.345 where: short stacking energy: -232.332 Base-Backbone interact. energy: -1.453 local terms energy: -239.400282 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -65.179 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: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -705.987095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.987095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.987095 (E_RNA) where: Base-Base interactions energy: -471.966 where: short stacking energy: -230.692 Base-Backbone interact. energy: -0.778 local terms energy: -233.243659 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -69.502 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: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -707.375709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.375709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.375709 (E_RNA) where: Base-Base interactions energy: -477.598 where: short stacking energy: -204.988 Base-Backbone interact. energy: 1.330 local terms energy: -231.107511 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -64.433 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: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -601.593189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.593189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.593189 (E_RNA) where: Base-Base interactions energy: -398.064 where: short stacking energy: -170.287 Base-Backbone interact. energy: 0.047 local terms energy: -203.576347 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -39.452 tors. eta vs tors. theta energy: -42.163 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: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -608.519222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.519222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.519222 (E_RNA) where: Base-Base interactions energy: -423.732 where: short stacking energy: -195.657 Base-Backbone interact. energy: -1.384 local terms energy: -183.403472 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -515.828900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.828900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.828900 (E_RNA) where: Base-Base interactions energy: -332.411 where: short stacking energy: -148.515 Base-Backbone interact. energy: -0.051 local terms energy: -183.366767 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -38.282 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: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -326.778335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.778335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.778335 (E_RNA) where: Base-Base interactions energy: -162.211 where: short stacking energy: -98.884 Base-Backbone interact. energy: -0.919 local terms energy: -163.648393 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -17.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -214.044787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.044787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.044787 (E_RNA) where: Base-Base interactions energy: -84.942 where: short stacking energy: -47.484 Base-Backbone interact. energy: -1.403 local terms energy: -127.700093 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: 7.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -209.003231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.003231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.003231 (E_RNA) where: Base-Base interactions energy: -65.288 where: short stacking energy: -62.074 Base-Backbone interact. energy: -0.516 local terms energy: -143.199171 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: 4.355 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: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -774.024043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.024043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.024043 (E_RNA) where: Base-Base interactions energy: -551.708 where: short stacking energy: -223.125 Base-Backbone interact. energy: 0.250 local terms energy: -222.566515 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -59.600 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: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -758.175694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.175694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.175694 (E_RNA) where: Base-Base interactions energy: -517.795 where: short stacking energy: -222.018 Base-Backbone interact. energy: -0.467 local terms energy: -239.913404 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -52.589 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -60.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -708.509636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.509636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.509636 (E_RNA) where: Base-Base interactions energy: -473.434 where: short stacking energy: -221.121 Base-Backbone interact. energy: -0.939 local terms energy: -234.136941 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -51.203 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -56.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -715.632125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.632125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.632125 (E_RNA) where: Base-Base interactions energy: -493.641 where: short stacking energy: -206.229 Base-Backbone interact. energy: -1.647 local terms energy: -220.343673 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -68.203 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: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -606.073667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.073667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.073667 (E_RNA) where: Base-Base interactions energy: -405.688 where: short stacking energy: -184.063 Base-Backbone interact. energy: -2.161 local terms energy: -198.225426 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -614.010375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.010375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.010375 (E_RNA) where: Base-Base interactions energy: -409.745 where: short stacking energy: -181.440 Base-Backbone interact. energy: -0.824 local terms energy: -203.441722 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -53.854 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: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -507.087330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.087330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.087330 (E_RNA) where: Base-Base interactions energy: -329.028 where: short stacking energy: -143.898 Base-Backbone interact. energy: -0.932 local terms energy: -177.127012 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -38.013 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: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -304.040698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.040698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.040698 (E_RNA) where: Base-Base interactions energy: -155.263 where: short stacking energy: -88.688 Base-Backbone interact. energy: 0.429 local terms energy: -149.206488 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -9.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -205.192731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.192731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.192731 (E_RNA) where: Base-Base interactions energy: -88.976 where: short stacking energy: -61.537 Base-Backbone interact. energy: 0.014 local terms energy: -116.230818 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -3.494 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: 303 Temperature: 1.350000 Total energy: -197.840150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.840150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.840150 (E_RNA) where: Base-Base interactions energy: -74.331 where: short stacking energy: -45.857 Base-Backbone interact. energy: -1.256 local terms energy: -122.253417 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: 4.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -788.951949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.951949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.951949 (E_RNA) where: Base-Base interactions energy: -564.443 where: short stacking energy: -231.128 Base-Backbone interact. energy: -1.786 local terms energy: -222.723113 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -59.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -747.699612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.699612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.699612 (E_RNA) where: Base-Base interactions energy: -518.071 where: short stacking energy: -225.689 Base-Backbone interact. energy: -0.206 local terms energy: -229.421919 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -62.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -720.274656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.274656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.274656 (E_RNA) where: Base-Base interactions energy: -475.215 where: short stacking energy: -212.705 Base-Backbone interact. energy: 0.049 local terms energy: -245.108539 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -68.998 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: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -710.262645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.262645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.262645 (E_RNA) where: Base-Base interactions energy: -476.459 where: short stacking energy: -213.158 Base-Backbone interact. energy: -1.531 local terms energy: -232.273225 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -58.273 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: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -613.417006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.417006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.417006 (E_RNA) where: Base-Base interactions energy: -410.647 where: short stacking energy: -180.383 Base-Backbone interact. energy: 0.258 local terms energy: -203.027453 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -44.095 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: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -590.094411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.094411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.094411 (E_RNA) where: Base-Base interactions energy: -393.245 where: short stacking energy: -169.374 Base-Backbone interact. energy: -0.658 local terms energy: -196.191734 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -41.936 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: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -537.345574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.345574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.345574 (E_RNA) where: Base-Base interactions energy: -338.235 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.384 local terms energy: -198.726249 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -28.529 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: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -316.008198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.008198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.008198 (E_RNA) where: Base-Base interactions energy: -173.657 where: short stacking energy: -106.064 Base-Backbone interact. energy: 5.978 local terms energy: -148.330014 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -5.420 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: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -225.456993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.456993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.456993 (E_RNA) where: Base-Base interactions energy: -112.833 where: short stacking energy: -79.514 Base-Backbone interact. energy: 1.263 local terms energy: -113.887293 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -2.032 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: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -218.834029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.834029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.834029 (E_RNA) where: Base-Base interactions energy: -81.651 where: short stacking energy: -46.184 Base-Backbone interact. energy: 1.148 local terms energy: -138.331367 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: 8.892 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: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -805.677980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.677980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.677980 (E_RNA) where: Base-Base interactions energy: -567.186 where: short stacking energy: -222.770 Base-Backbone interact. energy: 0.607 local terms energy: -239.098537 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -67.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -733.477453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.477453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.477453 (E_RNA) where: Base-Base interactions energy: -513.618 where: short stacking energy: -205.280 Base-Backbone interact. energy: -0.985 local terms energy: -218.873775 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -56.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -724.224876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.224876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.224876 (E_RNA) where: Base-Base interactions energy: -487.649 where: short stacking energy: -233.662 Base-Backbone interact. energy: -0.426 local terms energy: -236.149708 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -27.230 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: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -712.177182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.177182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.177182 (E_RNA) where: Base-Base interactions energy: -498.963 where: short stacking energy: -200.409 Base-Backbone interact. energy: -1.480 local terms energy: -211.734893 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -57.265 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: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -635.468517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.468517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.468517 (E_RNA) where: Base-Base interactions energy: -419.978 where: short stacking energy: -196.608 Base-Backbone interact. energy: -0.951 local terms energy: -214.539722 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -58.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -591.435755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.435755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.435755 (E_RNA) where: Base-Base interactions energy: -380.727 where: short stacking energy: -141.549 Base-Backbone interact. energy: -1.350 local terms energy: -209.359406 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -42.184 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: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -569.762984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.762984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.762984 (E_RNA) where: Base-Base interactions energy: -367.832 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.832 local terms energy: -201.099849 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -46.139 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: 305 Temperature: 1.250000 Total energy: -300.763261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.763261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.763261 (E_RNA) where: Base-Base interactions energy: -154.359 where: short stacking energy: -88.483 Base-Backbone interact. energy: 0.762 local terms energy: -147.166642 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -2.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -218.893989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.893989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.893989 (E_RNA) where: Base-Base interactions energy: -92.445 where: short stacking energy: -78.776 Base-Backbone interact. energy: -0.694 local terms energy: -125.755563 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -6.526 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: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -229.751178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.751178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.751178 (E_RNA) where: Base-Base interactions energy: -85.915 where: short stacking energy: -51.604 Base-Backbone interact. energy: 0.226 local terms energy: -144.062145 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: 1.111 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: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -793.760296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.760296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.760296 (E_RNA) where: Base-Base interactions energy: -550.083 where: short stacking energy: -222.113 Base-Backbone interact. energy: -1.312 local terms energy: -242.365288 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -67.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -734.595803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.595803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.595803 (E_RNA) where: Base-Base interactions energy: -519.047 where: short stacking energy: -230.523 Base-Backbone interact. energy: -0.405 local terms energy: -215.144379 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -26.219 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: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -710.889581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.889581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.889581 (E_RNA) where: Base-Base interactions energy: -471.605 where: short stacking energy: -217.859 Base-Backbone interact. energy: -0.095 local terms energy: -239.189810 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -60.862 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: 306 Temperature: 1.050000 Total energy: -685.186742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.186742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.186742 (E_RNA) where: Base-Base interactions energy: -467.161 where: short stacking energy: -198.815 Base-Backbone interact. energy: -2.480 local terms energy: -215.546021 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -59.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -609.139906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.139906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.139906 (E_RNA) where: Base-Base interactions energy: -413.822 where: short stacking energy: -169.080 Base-Backbone interact. energy: 0.650 local terms energy: -195.967682 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -615.449258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.449258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.449258 (E_RNA) where: Base-Base interactions energy: -426.475 where: short stacking energy: -194.403 Base-Backbone interact. energy: 1.928 local terms energy: -190.902712 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -48.063 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: 306 Temperature: 1.200000 Total energy: -532.453520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.453520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.453520 (E_RNA) where: Base-Base interactions energy: -352.697 where: short stacking energy: -156.126 Base-Backbone interact. energy: -0.934 local terms energy: -178.822806 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -39.013 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: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -320.383931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.383931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.383931 (E_RNA) where: Base-Base interactions energy: -166.739 where: short stacking energy: -90.353 Base-Backbone interact. energy: -2.087 local terms energy: -151.558354 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -8.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -225.223126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.223126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.223126 (E_RNA) where: Base-Base interactions energy: -77.131 where: short stacking energy: -47.225 Base-Backbone interact. energy: -0.336 local terms energy: -147.756861 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -2.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -226.147441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.147441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.147441 (E_RNA) where: Base-Base interactions energy: -95.431 where: short stacking energy: -58.442 Base-Backbone interact. energy: -1.740 local terms energy: -128.976477 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: 0.807 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: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -794.796182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.796182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.796182 (E_RNA) where: Base-Base interactions energy: -562.722 where: short stacking energy: -230.366 Base-Backbone interact. energy: -1.632 local terms energy: -230.442400 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -65.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -768.631235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.631235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.631235 (E_RNA) where: Base-Base interactions energy: -528.851 where: short stacking energy: -218.186 Base-Backbone interact. energy: -0.938 local terms energy: -238.842332 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -50.020 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -60.369 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: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -693.337654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.337654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.337654 (E_RNA) where: Base-Base interactions energy: -464.522 where: short stacking energy: -222.625 Base-Backbone interact. energy: -0.525 local terms energy: -228.290762 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -65.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -629.711602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.711602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.711602 (E_RNA) where: Base-Base interactions energy: -424.570 where: short stacking energy: -179.133 Base-Backbone interact. energy: -1.183 local terms energy: -203.958241 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -53.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -645.986429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.986429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.986429 (E_RNA) where: Base-Base interactions energy: -440.861 where: short stacking energy: -189.260 Base-Backbone interact. energy: -0.499 local terms energy: -204.626951 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -31.216 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: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -589.595499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.595499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.595499 (E_RNA) where: Base-Base interactions energy: -402.834 where: short stacking energy: -162.750 Base-Backbone interact. energy: 3.063 local terms energy: -189.824260 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -534.944438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.944438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.944438 (E_RNA) where: Base-Base interactions energy: -357.589 where: short stacking energy: -160.409 Base-Backbone interact. energy: 0.867 local terms energy: -178.222518 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -25.497 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: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -328.433067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.433067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.433067 (E_RNA) where: Base-Base interactions energy: -171.279 where: short stacking energy: -114.521 Base-Backbone interact. energy: 1.077 local terms energy: -158.230884 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -18.325 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: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -224.037714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.037714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.037714 (E_RNA) where: Base-Base interactions energy: -85.105 where: short stacking energy: -55.850 Base-Backbone interact. energy: 0.058 local terms energy: -138.990820 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -0.076 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: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -268.454053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.454053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.454053 (E_RNA) where: Base-Base interactions energy: -133.497 where: short stacking energy: -84.115 Base-Backbone interact. energy: -0.621 local terms energy: -134.336528 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -760.783559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.783559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.783559 (E_RNA) where: Base-Base interactions energy: -526.275 where: short stacking energy: -223.286 Base-Backbone interact. energy: -0.472 local terms energy: -234.036805 where: bonds (distance) C4'-P energy: -54.097 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -60.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -771.926756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.926756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.926756 (E_RNA) where: Base-Base interactions energy: -528.850 where: short stacking energy: -223.818 Base-Backbone interact. energy: -1.491 local terms energy: -241.585920 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -56.358 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -63.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -703.256174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.256174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.256174 (E_RNA) where: Base-Base interactions energy: -476.081 where: short stacking energy: -237.721 Base-Backbone interact. energy: 0.327 local terms energy: -227.502260 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -74.933 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: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -641.006469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.006469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.006469 (E_RNA) where: Base-Base interactions energy: -427.343 where: short stacking energy: -167.292 Base-Backbone interact. energy: -0.906 local terms energy: -212.757888 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -53.562 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -654.935188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.935188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.935188 (E_RNA) where: Base-Base interactions energy: -447.222 where: short stacking energy: -189.044 Base-Backbone interact. energy: -2.155 local terms energy: -205.558180 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -49.276 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: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -588.805254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.805254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.805254 (E_RNA) where: Base-Base interactions energy: -393.044 where: short stacking energy: -167.349 Base-Backbone interact. energy: -1.923 local terms energy: -193.838836 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -37.870 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -518.098174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.098174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.098174 (E_RNA) where: Base-Base interactions energy: -350.510 where: short stacking energy: -158.370 Base-Backbone interact. energy: 0.623 local terms energy: -168.210566 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -35.733 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: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -304.490518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.490518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.490518 (E_RNA) where: Base-Base interactions energy: -166.719 where: short stacking energy: -93.030 Base-Backbone interact. energy: -0.918 local terms energy: -136.853360 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -11.720 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: 308 Temperature: 1.300000 Total energy: -301.195394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.195394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.195394 (E_RNA) where: Base-Base interactions energy: -154.576 where: short stacking energy: -82.320 Base-Backbone interact. energy: 2.286 local terms energy: -148.905906 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -6.050 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: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -225.796058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.796058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.796058 (E_RNA) where: Base-Base interactions energy: -98.430 where: short stacking energy: -52.994 Base-Backbone interact. energy: 2.906 local terms energy: -130.272537 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: 14.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -761.596015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.596015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.596015 (E_RNA) where: Base-Base interactions energy: -517.519 where: short stacking energy: -225.729 Base-Backbone interact. energy: -1.237 local terms energy: -242.839550 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -63.026 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: 309 Temperature: 0.950000 Total energy: -770.002117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.002117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.002117 (E_RNA) where: Base-Base interactions energy: -543.588 where: short stacking energy: -213.195 Base-Backbone interact. energy: -1.095 local terms energy: -225.319474 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -55.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -691.144397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.144397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.144397 (E_RNA) where: Base-Base interactions energy: -444.337 where: short stacking energy: -210.031 Base-Backbone interact. energy: -0.293 local terms energy: -246.514077 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -69.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -651.065071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.065071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.065071 (E_RNA) where: Base-Base interactions energy: -442.390 where: short stacking energy: -184.676 Base-Backbone interact. energy: -1.603 local terms energy: -207.072115 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -645.500941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.500941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.500941 (E_RNA) where: Base-Base interactions energy: -423.088 where: short stacking energy: -182.259 Base-Backbone interact. energy: -1.831 local terms energy: -220.582527 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -57.042 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: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -570.915887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.915887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.915887 (E_RNA) where: Base-Base interactions energy: -378.369 where: short stacking energy: -151.697 Base-Backbone interact. energy: -1.131 local terms energy: -191.416057 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -523.280940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.280940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.280940 (E_RNA) where: Base-Base interactions energy: -338.440 where: short stacking energy: -139.145 Base-Backbone interact. energy: -2.565 local terms energy: -182.276156 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -30.463 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: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -358.983639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.983639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.983639 (E_RNA) where: Base-Base interactions energy: -202.600 where: short stacking energy: -108.035 Base-Backbone interact. energy: -0.728 local terms energy: -155.654991 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -16.901 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: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -266.075476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.075476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.075476 (E_RNA) where: Base-Base interactions energy: -119.399 where: short stacking energy: -65.863 Base-Backbone interact. energy: -0.921 local terms energy: -145.754802 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -4.209 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: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -205.456772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.456772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.456772 (E_RNA) where: Base-Base interactions energy: -88.943 where: short stacking energy: -68.434 Base-Backbone interact. energy: 4.286 local terms energy: -120.799891 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -2.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -785.890399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.890399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.890399 (E_RNA) where: Base-Base interactions energy: -546.966 where: short stacking energy: -237.315 Base-Backbone interact. energy: -1.234 local terms energy: -237.689623 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -61.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -754.280026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.280026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.280026 (E_RNA) where: Base-Base interactions energy: -521.986 where: short stacking energy: -220.531 Base-Backbone interact. energy: -0.421 local terms energy: -231.873402 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -65.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -706.351781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.351781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.351781 (E_RNA) where: Base-Base interactions energy: -468.555 where: short stacking energy: -217.479 Base-Backbone interact. energy: -0.083 local terms energy: -237.714066 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -51.915 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -64.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -639.948665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.948665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.948665 (E_RNA) where: Base-Base interactions energy: -431.129 where: short stacking energy: -179.568 Base-Backbone interact. energy: -1.571 local terms energy: -207.249224 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -53.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -667.524782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.524782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.524782 (E_RNA) where: Base-Base interactions energy: -444.017 where: short stacking energy: -206.473 Base-Backbone interact. energy: -1.979 local terms energy: -221.528795 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -69.509 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: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -599.073607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.073607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.073607 (E_RNA) where: Base-Base interactions energy: -390.707 where: short stacking energy: -186.037 Base-Backbone interact. energy: -0.655 local terms energy: -207.710966 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -509.842728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.842728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.842728 (E_RNA) where: Base-Base interactions energy: -319.784 where: short stacking energy: -142.007 Base-Backbone interact. energy: -0.485 local terms energy: -189.573897 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -305.927782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.927782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.927782 (E_RNA) where: Base-Base interactions energy: -164.933 where: short stacking energy: -97.996 Base-Backbone interact. energy: -1.310 local terms energy: -139.684861 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -4.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -275.856958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.856958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.856958 (E_RNA) where: Base-Base interactions energy: -134.136 where: short stacking energy: -97.668 Base-Backbone interact. energy: 2.015 local terms energy: -143.735093 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -11.521 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: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -214.467028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.467028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.467028 (E_RNA) where: Base-Base interactions energy: -88.964 where: short stacking energy: -79.287 Base-Backbone interact. energy: -0.572 local terms energy: -124.931344 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -6.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -789.609857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.609857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.609857 (E_RNA) where: Base-Base interactions energy: -564.965 where: short stacking energy: -219.561 Base-Backbone interact. energy: -2.126 local terms energy: -222.518760 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -48.500 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -59.189 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: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -730.543298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.543298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.543298 (E_RNA) where: Base-Base interactions energy: -491.727 where: short stacking energy: -217.148 Base-Backbone interact. energy: -1.123 local terms energy: -237.693363 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -61.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -719.894277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.894277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.894277 (E_RNA) where: Base-Base interactions energy: -495.058 where: short stacking energy: -219.075 Base-Backbone interact. energy: -0.578 local terms energy: -224.258428 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -26.558 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: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -655.537433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.537433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.537433 (E_RNA) where: Base-Base interactions energy: -445.608 where: short stacking energy: -193.225 Base-Backbone interact. energy: -0.924 local terms energy: -209.005993 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -673.414747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.414747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.414747 (E_RNA) where: Base-Base interactions energy: -454.469 where: short stacking energy: -205.975 Base-Backbone interact. energy: -0.777 local terms energy: -218.168959 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -52.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -559.261248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.261248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.261248 (E_RNA) where: Base-Base interactions energy: -373.295 where: short stacking energy: -175.073 Base-Backbone interact. energy: -1.312 local terms energy: -184.653518 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -534.104724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.104724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.104724 (E_RNA) where: Base-Base interactions energy: -351.215 where: short stacking energy: -144.290 Base-Backbone interact. energy: -0.259 local terms energy: -182.631005 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -324.201620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.201620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.201620 (E_RNA) where: Base-Base interactions energy: -175.656 where: short stacking energy: -117.053 Base-Backbone interact. energy: -0.126 local terms energy: -148.419324 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -14.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -262.274428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.274428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.274428 (E_RNA) where: Base-Base interactions energy: -132.183 where: short stacking energy: -72.903 Base-Backbone interact. energy: -0.166 local terms energy: -129.925794 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: 1.232 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: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -226.497397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.497397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.497397 (E_RNA) where: Base-Base interactions energy: -100.966 where: short stacking energy: -58.791 Base-Backbone interact. energy: -1.515 local terms energy: -124.017092 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -3.199 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: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -797.355757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.355757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.355757 (E_RNA) where: Base-Base interactions energy: -565.676 where: short stacking energy: -235.184 Base-Backbone interact. energy: 0.228 local terms energy: -231.908439 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -62.376 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: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -740.513711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.513711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.513711 (E_RNA) where: Base-Base interactions energy: -503.607 where: short stacking energy: -213.939 Base-Backbone interact. energy: -1.049 local terms energy: -235.858330 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -62.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -711.716189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.716189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.716189 (E_RNA) where: Base-Base interactions energy: -498.836 where: short stacking energy: -230.087 Base-Backbone interact. energy: -1.356 local terms energy: -211.523686 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -65.047 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: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -644.768516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.768516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.768516 (E_RNA) where: Base-Base interactions energy: -437.669 where: short stacking energy: -171.130 Base-Backbone interact. energy: 2.364 local terms energy: -209.463416 where: bonds (distance) C4'-P energy: -47.783 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -632.951443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.951443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.951443 (E_RNA) where: Base-Base interactions energy: -435.652 where: short stacking energy: -187.342 Base-Backbone interact. energy: 0.185 local terms energy: -197.484412 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -54.122 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: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -613.981858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.981858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.981858 (E_RNA) where: Base-Base interactions energy: -425.141 where: short stacking energy: -181.515 Base-Backbone interact. energy: 0.874 local terms energy: -189.715508 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -477.599460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.599460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.599460 (E_RNA) where: Base-Base interactions energy: -312.450 where: short stacking energy: -128.231 Base-Backbone interact. energy: -1.003 local terms energy: -164.146548 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -23.665 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: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -298.856400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.856400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.856400 (E_RNA) where: Base-Base interactions energy: -167.300 where: short stacking energy: -76.824 Base-Backbone interact. energy: -1.535 local terms energy: -130.021448 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: 1.437 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: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -247.961326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.961326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.961326 (E_RNA) where: Base-Base interactions energy: -110.615 where: short stacking energy: -67.291 Base-Backbone interact. energy: -1.926 local terms energy: -135.420219 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -21.289 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: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -254.744260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.744260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.744260 (E_RNA) where: Base-Base interactions energy: -112.353 where: short stacking energy: -75.231 Base-Backbone interact. energy: -0.312 local terms energy: -142.078514 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -7.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -798.472767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.472767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.472767 (E_RNA) where: Base-Base interactions energy: -562.908 where: short stacking energy: -227.146 Base-Backbone interact. energy: -1.713 local terms energy: -233.851531 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -60.551 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: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -749.318072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.318072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.318072 (E_RNA) where: Base-Base interactions energy: -532.954 where: short stacking energy: -234.474 Base-Backbone interact. energy: -2.991 local terms energy: -213.373135 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -33.978 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: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -731.468982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.468982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.468982 (E_RNA) where: Base-Base interactions energy: -496.096 where: short stacking energy: -220.679 Base-Backbone interact. energy: -0.032 local terms energy: -235.340490 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -72.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -701.410576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.410576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.410576 (E_RNA) where: Base-Base interactions energy: -487.165 where: short stacking energy: -207.750 Base-Backbone interact. energy: -1.377 local terms energy: -212.868737 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -57.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -635.835625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.835625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.835625 (E_RNA) where: Base-Base interactions energy: -422.033 where: short stacking energy: -183.459 Base-Backbone interact. energy: -1.518 local terms energy: -212.284319 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -43.603 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -53.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -606.701983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.701983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.701983 (E_RNA) where: Base-Base interactions energy: -419.582 where: short stacking energy: -181.938 Base-Backbone interact. energy: -1.740 local terms energy: -185.379684 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -36.676 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: 313 Temperature: 1.200000 Total energy: -504.937191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.937191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.937191 (E_RNA) where: Base-Base interactions energy: -323.706 where: short stacking energy: -143.018 Base-Backbone interact. energy: 2.122 local terms energy: -183.353799 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -30.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -310.751829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.751829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.751829 (E_RNA) where: Base-Base interactions energy: -164.726 where: short stacking energy: -89.133 Base-Backbone interact. energy: 2.539 local terms energy: -148.564770 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -15.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -278.847553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.847553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.847553 (E_RNA) where: Base-Base interactions energy: -139.936 where: short stacking energy: -82.509 Base-Backbone interact. energy: 0.741 local terms energy: -139.652930 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -19.947 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: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -271.701365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.701365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.701365 (E_RNA) where: Base-Base interactions energy: -122.612 where: short stacking energy: -63.659 Base-Backbone interact. energy: -1.223 local terms energy: -147.865807 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -7.068 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: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -790.916415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.916415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.916415 (E_RNA) where: Base-Base interactions energy: -567.597 where: short stacking energy: -225.363 Base-Backbone interact. energy: -0.885 local terms energy: -222.435313 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -36.819 tors. eta vs tors. theta energy: -56.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -756.526224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.526224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.526224 (E_RNA) where: Base-Base interactions energy: -516.909 where: short stacking energy: -238.407 Base-Backbone interact. energy: -2.651 local terms energy: -236.966760 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -69.783 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: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -713.878773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.878773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.878773 (E_RNA) where: Base-Base interactions energy: -481.943 where: short stacking energy: -212.100 Base-Backbone interact. energy: -0.160 local terms energy: -231.775804 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -61.474 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: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -727.353723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.353723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.353723 (E_RNA) where: Base-Base interactions energy: -501.512 where: short stacking energy: -219.578 Base-Backbone interact. energy: -1.234 local terms energy: -224.607548 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -63.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -644.879324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.879324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.879324 (E_RNA) where: Base-Base interactions energy: -418.499 where: short stacking energy: -175.028 Base-Backbone interact. energy: -2.563 local terms energy: -223.817429 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -53.827 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: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -633.626554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.626554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.626554 (E_RNA) where: Base-Base interactions energy: -435.671 where: short stacking energy: -175.568 Base-Backbone interact. energy: -0.902 local terms energy: -197.053671 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -51.200 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: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -547.178519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.178519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.178519 (E_RNA) where: Base-Base interactions energy: -364.639 where: short stacking energy: -157.492 Base-Backbone interact. energy: -1.725 local terms energy: -180.814441 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -40.050 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: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -349.474113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.474113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.474113 (E_RNA) where: Base-Base interactions energy: -176.160 where: short stacking energy: -95.373 Base-Backbone interact. energy: -0.988 local terms energy: -172.326449 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -304.755512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.755512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.755512 (E_RNA) where: Base-Base interactions energy: -152.467 where: short stacking energy: -84.651 Base-Backbone interact. energy: 0.895 local terms energy: -153.184060 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -7.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -271.523837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.523837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.523837 (E_RNA) where: Base-Base interactions energy: -144.547 where: short stacking energy: -87.759 Base-Backbone interact. energy: 0.238 local terms energy: -127.215419 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -7.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -779.574529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.574529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.574529 (E_RNA) where: Base-Base interactions energy: -550.665 where: short stacking energy: -213.253 Base-Backbone interact. energy: -1.809 local terms energy: -227.100067 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -62.394 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: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -745.817076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.817076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.817076 (E_RNA) where: Base-Base interactions energy: -500.042 where: short stacking energy: -225.007 Base-Backbone interact. energy: -1.259 local terms energy: -244.516492 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -68.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -750.029242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.029242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.029242 (E_RNA) where: Base-Base interactions energy: -519.273 where: short stacking energy: -234.786 Base-Backbone interact. energy: -0.336 local terms energy: -230.420539 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -54.851 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -66.193 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: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -713.871253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.871253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.871253 (E_RNA) where: Base-Base interactions energy: -484.797 where: short stacking energy: -210.877 Base-Backbone interact. energy: -0.874 local terms energy: -228.200231 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -67.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -632.215570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.215570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.215570 (E_RNA) where: Base-Base interactions energy: -445.402 where: short stacking energy: -185.105 Base-Backbone interact. energy: -1.185 local terms energy: -185.628559 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -629.468108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.468108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.468108 (E_RNA) where: Base-Base interactions energy: -425.559 where: short stacking energy: -176.726 Base-Backbone interact. energy: 0.420 local terms energy: -204.329186 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -45.063 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: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -519.324961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.324961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.324961 (E_RNA) where: Base-Base interactions energy: -365.006 where: short stacking energy: -164.753 Base-Backbone interact. energy: -1.156 local terms energy: -153.163016 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -29.926 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: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -309.974321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.974321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.974321 (E_RNA) where: Base-Base interactions energy: -169.494 where: short stacking energy: -87.351 Base-Backbone interact. energy: 0.415 local terms energy: -140.894685 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -10.861 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: 315 Temperature: 1.300000 Total energy: -301.811134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.811134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.811134 (E_RNA) where: Base-Base interactions energy: -155.684 where: short stacking energy: -93.248 Base-Backbone interact. energy: -1.751 local terms energy: -144.376042 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -6.190 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: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -244.843218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.843218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.843218 (E_RNA) where: Base-Base interactions energy: -104.736 where: short stacking energy: -74.671 Base-Backbone interact. energy: 0.541 local terms energy: -140.648613 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -4.062 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: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -776.986477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.986477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.986477 (E_RNA) where: Base-Base interactions energy: -552.142 where: short stacking energy: -216.550 Base-Backbone interact. energy: -0.555 local terms energy: -224.289523 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -67.158 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: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -745.255256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.255256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.255256 (E_RNA) where: Base-Base interactions energy: -501.954 where: short stacking energy: -225.510 Base-Backbone interact. energy: 0.334 local terms energy: -243.635351 where: bonds (distance) C4'-P energy: -49.304 bonds (distance) P-C4' energy: -50.975 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -62.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -721.747545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.747545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.747545 (E_RNA) where: Base-Base interactions energy: -495.252 where: short stacking energy: -218.728 Base-Backbone interact. energy: 0.160 local terms energy: -226.656244 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -61.452 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: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -698.754966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.754966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.754966 (E_RNA) where: Base-Base interactions energy: -458.607 where: short stacking energy: -200.838 Base-Backbone interact. energy: -0.292 local terms energy: -239.856094 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -48.933 flat angles P-C4'-P energy: -35.085 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: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -623.072130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.072130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.072130 (E_RNA) where: Base-Base interactions energy: -422.696 where: short stacking energy: -183.222 Base-Backbone interact. energy: -0.306 local terms energy: -200.069713 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -54.387 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: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -601.466154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.466154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.466154 (E_RNA) where: Base-Base interactions energy: -393.096 where: short stacking energy: -175.278 Base-Backbone interact. energy: 0.980 local terms energy: -209.350743 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -42.785 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: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -507.571848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.571848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.571848 (E_RNA) where: Base-Base interactions energy: -333.028 where: short stacking energy: -149.636 Base-Backbone interact. energy: -1.318 local terms energy: -173.225786 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -31.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -330.733878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.733878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.733878 (E_RNA) where: Base-Base interactions energy: -172.553 where: short stacking energy: -112.656 Base-Backbone interact. energy: -0.294 local terms energy: -157.886886 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -21.978 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: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -288.818921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.818921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.818921 (E_RNA) where: Base-Base interactions energy: -154.143 where: short stacking energy: -104.724 Base-Backbone interact. energy: -0.593 local terms energy: -134.082226 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -11.615 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: 316 Temperature: 1.350000 Total energy: -276.946574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.946574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.946574 (E_RNA) where: Base-Base interactions energy: -134.374 where: short stacking energy: -75.628 Base-Backbone interact. energy: -0.669 local terms energy: -141.903587 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: 2.328 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: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -788.739131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.739131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.739131 (E_RNA) where: Base-Base interactions energy: -555.066 where: short stacking energy: -218.263 Base-Backbone interact. energy: -1.566 local terms energy: -232.107266 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -46.452 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -61.179 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: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -735.712286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.712286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.712286 (E_RNA) where: Base-Base interactions energy: -502.646 where: short stacking energy: -220.483 Base-Backbone interact. energy: 2.298 local terms energy: -235.363706 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -51.631 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -65.640 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: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -728.217473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.217473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.217473 (E_RNA) where: Base-Base interactions energy: -509.469 where: short stacking energy: -224.095 Base-Backbone interact. energy: -0.435 local terms energy: -218.313228 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -66.301 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: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -665.306682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.306682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.306682 (E_RNA) where: Base-Base interactions energy: -460.766 where: short stacking energy: -176.247 Base-Backbone interact. energy: 0.409 local terms energy: -204.950180 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -55.337 flat angles C4'-P-C4' energy: -45.523 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -42.524 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: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -648.281930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.281930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.281930 (E_RNA) where: Base-Base interactions energy: -436.524 where: short stacking energy: -192.576 Base-Backbone interact. energy: -1.056 local terms energy: -210.702581 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -62.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -593.683276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.683276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.683276 (E_RNA) where: Base-Base interactions energy: -402.220 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.685 local terms energy: -190.778426 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -507.124356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.124356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.124356 (E_RNA) where: Base-Base interactions energy: -321.638 where: short stacking energy: -159.415 Base-Backbone interact. energy: -0.623 local terms energy: -184.862571 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -344.700104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.700104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.700104 (E_RNA) where: Base-Base interactions energy: -188.855 where: short stacking energy: -116.120 Base-Backbone interact. energy: -0.847 local terms energy: -154.997551 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -12.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -278.294654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.294654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.294654 (E_RNA) where: Base-Base interactions energy: -146.634 where: short stacking energy: -105.117 Base-Backbone interact. energy: -0.651 local terms energy: -131.009571 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -34.506 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -15.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -248.261642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.261642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.261642 (E_RNA) where: Base-Base interactions energy: -112.672 where: short stacking energy: -60.826 Base-Backbone interact. energy: -1.235 local terms energy: -134.354328 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -0.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -794.425273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.425273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.425273 (E_RNA) where: Base-Base interactions energy: -554.778 where: short stacking energy: -217.097 Base-Backbone interact. energy: -1.176 local terms energy: -238.471368 where: bonds (distance) C4'-P energy: -53.336 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -59.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -738.317431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.317431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.317431 (E_RNA) where: Base-Base interactions energy: -491.828 where: short stacking energy: -201.153 Base-Backbone interact. energy: -0.423 local terms energy: -246.066075 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -57.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -749.375078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.375078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.375078 (E_RNA) where: Base-Base interactions energy: -517.922 where: short stacking energy: -232.024 Base-Backbone interact. energy: 1.037 local terms energy: -232.490345 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -66.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -685.267904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.267904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.267904 (E_RNA) where: Base-Base interactions energy: -481.668 where: short stacking energy: -196.658 Base-Backbone interact. energy: -1.431 local terms energy: -202.169244 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -52.271 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: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -650.642953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.642953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.642953 (E_RNA) where: Base-Base interactions energy: -439.902 where: short stacking energy: -179.159 Base-Backbone interact. energy: -0.944 local terms energy: -209.796752 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -57.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -577.276498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.276498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.276498 (E_RNA) where: Base-Base interactions energy: -396.220 where: short stacking energy: -161.044 Base-Backbone interact. energy: -1.023 local terms energy: -180.033937 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -31.821 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: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -526.206109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.206109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.206109 (E_RNA) where: Base-Base interactions energy: -344.333 where: short stacking energy: -155.766 Base-Backbone interact. energy: 3.182 local terms energy: -185.054885 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -30.895 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: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -341.705068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.705068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.705068 (E_RNA) where: Base-Base interactions energy: -200.022 where: short stacking energy: -99.461 Base-Backbone interact. energy: -0.911 local terms energy: -140.772012 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -18.973 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: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -288.269853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.269853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.269853 (E_RNA) where: Base-Base interactions energy: -147.547 where: short stacking energy: -78.992 Base-Backbone interact. energy: -3.111 local terms energy: -137.611661 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -17.630 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: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -227.840647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.840647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.840647 (E_RNA) where: Base-Base interactions energy: -110.660 where: short stacking energy: -65.302 Base-Backbone interact. energy: -1.003 local terms energy: -116.178379 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: 4.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -765.011596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.011596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.011596 (E_RNA) where: Base-Base interactions energy: -540.551 where: short stacking energy: -213.046 Base-Backbone interact. energy: -0.382 local terms energy: -224.077976 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -64.009 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: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -738.579760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.579760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.579760 (E_RNA) where: Base-Base interactions energy: -500.592 where: short stacking energy: -205.222 Base-Backbone interact. energy: -1.406 local terms energy: -236.581961 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -62.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -731.761505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.761505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.761505 (E_RNA) where: Base-Base interactions energy: -509.642 where: short stacking energy: -223.913 Base-Backbone interact. energy: -0.956 local terms energy: -221.164287 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -51.824 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: 319 Temperature: 1.050000 Total energy: -705.417769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.417769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.417769 (E_RNA) where: Base-Base interactions energy: -496.290 where: short stacking energy: -200.266 Base-Backbone interact. energy: -3.005 local terms energy: -206.122741 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -50.724 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: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -652.107564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.107564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.107564 (E_RNA) where: Base-Base interactions energy: -443.425 where: short stacking energy: -203.124 Base-Backbone interact. energy: -1.561 local terms energy: -207.122305 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -552.188783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.188783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.188783 (E_RNA) where: Base-Base interactions energy: -368.281 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.876 local terms energy: -183.031980 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -571.758887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.758887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.758887 (E_RNA) where: Base-Base interactions energy: -391.413 where: short stacking energy: -165.918 Base-Backbone interact. energy: 1.854 local terms energy: -182.199315 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -46.274 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: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -338.066587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.066587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.066587 (E_RNA) where: Base-Base interactions energy: -181.698 where: short stacking energy: -103.613 Base-Backbone interact. energy: -0.882 local terms energy: -155.486278 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -25.310 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: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -315.321854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.321854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.321854 (E_RNA) where: Base-Base interactions energy: -185.942 where: short stacking energy: -87.372 Base-Backbone interact. energy: 2.480 local terms energy: -131.859405 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -18.935 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: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -204.169532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.169532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.169532 (E_RNA) where: Base-Base interactions energy: -74.290 where: short stacking energy: -47.142 Base-Backbone interact. energy: 0.441 local terms energy: -130.320612 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: 12.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -763.849395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.849395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.849395 (E_RNA) where: Base-Base interactions energy: -526.837 where: short stacking energy: -215.524 Base-Backbone interact. energy: -0.678 local terms energy: -236.334700 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -59.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -749.418996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.418996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.418996 (E_RNA) where: Base-Base interactions energy: -512.328 where: short stacking energy: -235.428 Base-Backbone interact. energy: -1.166 local terms energy: -235.924970 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -71.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -751.253704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.253704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.253704 (E_RNA) where: Base-Base interactions energy: -510.429 where: short stacking energy: -220.043 Base-Backbone interact. energy: -0.705 local terms energy: -240.120160 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -54.069 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -66.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -714.268757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.268757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.268757 (E_RNA) where: Base-Base interactions energy: -489.452 where: short stacking energy: -205.457 Base-Backbone interact. energy: 1.216 local terms energy: -226.033322 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -666.415919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.415919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.415919 (E_RNA) where: Base-Base interactions energy: -444.290 where: short stacking energy: -201.026 Base-Backbone interact. energy: -0.327 local terms energy: -221.799439 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -58.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -525.760087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.760087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.760087 (E_RNA) where: Base-Base interactions energy: -344.954 where: short stacking energy: -148.823 Base-Backbone interact. energy: -1.571 local terms energy: -179.235017 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -571.614774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.614774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.614774 (E_RNA) where: Base-Base interactions energy: -385.436 where: short stacking energy: -157.040 Base-Backbone interact. energy: 1.407 local terms energy: -187.585699 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -36.033 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: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -330.422664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.422664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.422664 (E_RNA) where: Base-Base interactions energy: -168.327 where: short stacking energy: -100.232 Base-Backbone interact. energy: -1.160 local terms energy: -160.935450 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -343.751855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.751855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.751855 (E_RNA) where: Base-Base interactions energy: -202.933 where: short stacking energy: -87.379 Base-Backbone interact. energy: -1.861 local terms energy: -138.958122 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -1.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -212.542133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.542133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.542133 (E_RNA) where: Base-Base interactions energy: -73.864 where: short stacking energy: -69.768 Base-Backbone interact. energy: 3.101 local terms energy: -141.779565 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: 1.719 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: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -764.423670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.423670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.423670 (E_RNA) where: Base-Base interactions energy: -543.032 where: short stacking energy: -209.153 Base-Backbone interact. energy: -0.536 local terms energy: -220.855012 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -58.821 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: 321 Temperature: 0.950000 Total energy: -739.559466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.559466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.559466 (E_RNA) where: Base-Base interactions energy: -505.699 where: short stacking energy: -216.275 Base-Backbone interact. energy: -2.121 local terms energy: -231.739431 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -66.012 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: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -735.014194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.014194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.014194 (E_RNA) where: Base-Base interactions energy: -512.273 where: short stacking energy: -221.190 Base-Backbone interact. energy: -0.704 local terms energy: -222.037309 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -62.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -697.286827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.286827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.286827 (E_RNA) where: Base-Base interactions energy: -472.406 where: short stacking energy: -206.529 Base-Backbone interact. energy: -0.117 local terms energy: -224.763177 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -69.021 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: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -687.960881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.960881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.960881 (E_RNA) where: Base-Base interactions energy: -461.357 where: short stacking energy: -215.348 Base-Backbone interact. energy: 0.209 local terms energy: -226.812434 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -58.394 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: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -603.895994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.895994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.895994 (E_RNA) where: Base-Base interactions energy: -415.845 where: short stacking energy: -193.941 Base-Backbone interact. energy: -0.118 local terms energy: -187.933629 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -44.497 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: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -486.165692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.165692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.165692 (E_RNA) where: Base-Base interactions energy: -318.402 where: short stacking energy: -139.781 Base-Backbone interact. energy: -0.644 local terms energy: -167.119150 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -330.952146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.952146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.952146 (E_RNA) where: Base-Base interactions energy: -171.130 where: short stacking energy: -101.305 Base-Backbone interact. energy: 0.630 local terms energy: -160.452166 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -17.996 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: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -259.412229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.412229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.412229 (E_RNA) where: Base-Base interactions energy: -113.264 where: short stacking energy: -67.421 Base-Backbone interact. energy: -1.692 local terms energy: -144.456950 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -5.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -203.218804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.218804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.218804 (E_RNA) where: Base-Base interactions energy: -79.600 where: short stacking energy: -57.247 Base-Backbone interact. energy: 1.896 local terms energy: -125.513891 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: 6.349 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: 322 Temperature: 0.900000 Total energy: -803.986122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.986122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.986122 (E_RNA) where: Base-Base interactions energy: -563.532 where: short stacking energy: -226.781 Base-Backbone interact. energy: -1.014 local terms energy: -239.439500 where: bonds (distance) C4'-P energy: -51.793 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -64.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -744.709383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.709383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.709383 (E_RNA) where: Base-Base interactions energy: -503.868 where: short stacking energy: -223.174 Base-Backbone interact. energy: -0.405 local terms energy: -240.436737 where: bonds (distance) C4'-P energy: -49.953 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -64.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -746.524456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.524456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.524456 (E_RNA) where: Base-Base interactions energy: -509.045 where: short stacking energy: -205.590 Base-Backbone interact. energy: -1.052 local terms energy: -236.427322 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -51.208 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: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -679.613614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.613614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.613614 (E_RNA) where: Base-Base interactions energy: -452.905 where: short stacking energy: -204.077 Base-Backbone interact. energy: -0.616 local terms energy: -226.092081 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -56.520 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: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -628.966952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.966952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.966952 (E_RNA) where: Base-Base interactions energy: -411.816 where: short stacking energy: -190.519 Base-Backbone interact. energy: -1.088 local terms energy: -216.063054 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -52.361 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: 322 Temperature: 1.150000 Total energy: -652.901913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.901913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.901913 (E_RNA) where: Base-Base interactions energy: -437.157 where: short stacking energy: -184.922 Base-Backbone interact. energy: -1.116 local terms energy: -214.628488 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -53.025 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: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -515.315395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.315395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.315395 (E_RNA) where: Base-Base interactions energy: -337.221 where: short stacking energy: -158.296 Base-Backbone interact. energy: 1.419 local terms energy: -179.513654 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -355.962042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.962042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.962042 (E_RNA) where: Base-Base interactions energy: -206.347 where: short stacking energy: -94.585 Base-Backbone interact. energy: -1.891 local terms energy: -147.723869 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -12.580 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: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -248.314516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.314516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.314516 (E_RNA) where: Base-Base interactions energy: -117.988 where: short stacking energy: -81.779 Base-Backbone interact. energy: 1.743 local terms energy: -132.069792 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -9.385 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: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -205.183897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.183897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.183897 (E_RNA) where: Base-Base interactions energy: -97.676 where: short stacking energy: -66.430 Base-Backbone interact. energy: -0.833 local terms energy: -106.674778 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -0.044 tors. eta vs tors. theta energy: -1.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -801.143706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.143706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.143706 (E_RNA) where: Base-Base interactions energy: -557.531 where: short stacking energy: -230.277 Base-Backbone interact. energy: -0.811 local terms energy: -242.802563 where: bonds (distance) C4'-P energy: -52.798 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -65.887 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: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -761.488435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.488435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.488435 (E_RNA) where: Base-Base interactions energy: -522.974 where: short stacking energy: -222.710 Base-Backbone interact. energy: -1.865 local terms energy: -236.648585 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -64.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -734.677856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.677856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.677856 (E_RNA) where: Base-Base interactions energy: -507.514 where: short stacking energy: -219.189 Base-Backbone interact. energy: -2.336 local terms energy: -224.828066 where: bonds (distance) C4'-P energy: -46.860 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -57.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -716.727341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.727341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.727341 (E_RNA) where: Base-Base interactions energy: -488.619 where: short stacking energy: -216.494 Base-Backbone interact. energy: -1.047 local terms energy: -227.061475 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -48.023 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -65.237 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: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -625.201454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.201454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.201454 (E_RNA) where: Base-Base interactions energy: -421.074 where: short stacking energy: -193.247 Base-Backbone interact. energy: 0.792 local terms energy: -204.919999 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -48.713 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: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -642.699428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.699428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.699428 (E_RNA) where: Base-Base interactions energy: -424.720 where: short stacking energy: -183.640 Base-Backbone interact. energy: 1.274 local terms energy: -219.252906 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -47.820 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: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -488.356925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.356925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.356925 (E_RNA) where: Base-Base interactions energy: -315.385 where: short stacking energy: -133.951 Base-Backbone interact. energy: -1.219 local terms energy: -171.752779 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -324.806108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.806108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.806108 (E_RNA) where: Base-Base interactions energy: -171.873 where: short stacking energy: -85.763 Base-Backbone interact. energy: -1.040 local terms energy: -151.893453 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -8.165 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: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -217.006120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.006120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.006120 (E_RNA) where: Base-Base interactions energy: -89.948 where: short stacking energy: -72.972 Base-Backbone interact. energy: 2.895 local terms energy: -129.953036 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -18.392 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: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -192.075718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.075718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.075718 (E_RNA) where: Base-Base interactions energy: -61.188 where: short stacking energy: -46.488 Base-Backbone interact. energy: -0.139 local terms energy: -130.747974 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: 1.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -789.006460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.006460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.006460 (E_RNA) where: Base-Base interactions energy: -547.850 where: short stacking energy: -226.972 Base-Backbone interact. energy: -1.327 local terms energy: -239.829727 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -68.774 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: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -750.585288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.585288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.585288 (E_RNA) where: Base-Base interactions energy: -517.673 where: short stacking energy: -213.527 Base-Backbone interact. energy: -0.268 local terms energy: -232.644319 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -62.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -745.670963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.670963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.670963 (E_RNA) where: Base-Base interactions energy: -516.968 where: short stacking energy: -226.834 Base-Backbone interact. energy: 1.517 local terms energy: -230.219635 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -40.309 tors. eta vs tors. theta energy: -62.977 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: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -721.428039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.428039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.428039 (E_RNA) where: Base-Base interactions energy: -483.802 where: short stacking energy: -220.581 Base-Backbone interact. energy: -1.829 local terms energy: -235.797059 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -66.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -611.628459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.628459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.628459 (E_RNA) where: Base-Base interactions energy: -413.177 where: short stacking energy: -180.571 Base-Backbone interact. energy: -0.218 local terms energy: -198.232937 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -650.779482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.779482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.779482 (E_RNA) where: Base-Base interactions energy: -441.551 where: short stacking energy: -180.241 Base-Backbone interact. energy: -1.234 local terms energy: -207.994633 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -57.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -484.084892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.084892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.084892 (E_RNA) where: Base-Base interactions energy: -324.998 where: short stacking energy: -155.944 Base-Backbone interact. energy: -1.256 local terms energy: -157.830646 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -28.678 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: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -406.821320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.821320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.821320 (E_RNA) where: Base-Base interactions energy: -252.965 where: short stacking energy: -112.657 Base-Backbone interact. energy: 0.605 local terms energy: -154.461808 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -16.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -213.646588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.646588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.646588 (E_RNA) where: Base-Base interactions energy: -85.519 where: short stacking energy: -72.007 Base-Backbone interact. energy: -0.595 local terms energy: -127.532416 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -1.713 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: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -215.781574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.781574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.781574 (E_RNA) where: Base-Base interactions energy: -81.097 where: short stacking energy: -70.205 Base-Backbone interact. energy: 1.692 local terms energy: -136.376530 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -11.112 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: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -796.462930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.462930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.462930 (E_RNA) where: Base-Base interactions energy: -549.957 where: short stacking energy: -226.144 Base-Backbone interact. energy: -1.686 local terms energy: -244.820383 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -52.912 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -66.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -748.118667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.118667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.118667 (E_RNA) where: Base-Base interactions energy: -511.134 where: short stacking energy: -234.395 Base-Backbone interact. energy: -0.598 local terms energy: -236.386687 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -63.222 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: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -703.109405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.109405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.109405 (E_RNA) where: Base-Base interactions energy: -497.063 where: short stacking energy: -207.324 Base-Backbone interact. energy: -0.438 local terms energy: -205.608947 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -57.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -713.754203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.754203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.754203 (E_RNA) where: Base-Base interactions energy: -483.219 where: short stacking energy: -222.867 Base-Backbone interact. energy: -0.415 local terms energy: -230.119907 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -69.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -596.214622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.214622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.214622 (E_RNA) where: Base-Base interactions energy: -404.879 where: short stacking energy: -180.281 Base-Backbone interact. energy: -1.794 local terms energy: -189.541778 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -664.147874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.147874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.147874 (E_RNA) where: Base-Base interactions energy: -457.889 where: short stacking energy: -198.816 Base-Backbone interact. energy: -0.386 local terms energy: -205.872588 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -49.741 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: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -467.602875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.602875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.602875 (E_RNA) where: Base-Base interactions energy: -300.198 where: short stacking energy: -121.181 Base-Backbone interact. energy: -0.496 local terms energy: -166.909385 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -440.268162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.268162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.268162 (E_RNA) where: Base-Base interactions energy: -256.441 where: short stacking energy: -138.378 Base-Backbone interact. energy: -0.626 local terms energy: -183.201288 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -34.735 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: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -222.531484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.531484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.531484 (E_RNA) where: Base-Base interactions energy: -87.533 where: short stacking energy: -79.099 Base-Backbone interact. energy: -1.247 local terms energy: -133.751220 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -5.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -209.750693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.750693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.750693 (E_RNA) where: Base-Base interactions energy: -88.517 where: short stacking energy: -70.763 Base-Backbone interact. energy: -1.267 local terms energy: -119.966436 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -5.479 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: 326 Temperature: 0.900000 Total energy: -805.974381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.974381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.974381 (E_RNA) where: Base-Base interactions energy: -562.359 where: short stacking energy: -228.084 Base-Backbone interact. energy: -1.006 local terms energy: -242.609552 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -51.718 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -64.302 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: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -753.923418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.923418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.923418 (E_RNA) where: Base-Base interactions energy: -519.768 where: short stacking energy: -223.217 Base-Backbone interact. energy: 0.933 local terms energy: -235.088081 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -60.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -735.178940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.178940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.178940 (E_RNA) where: Base-Base interactions energy: -503.840 where: short stacking energy: -207.671 Base-Backbone interact. energy: -0.294 local terms energy: -231.044525 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -35.820 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: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -731.926434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.926434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.926434 (E_RNA) where: Base-Base interactions energy: -502.563 where: short stacking energy: -193.663 Base-Backbone interact. energy: 1.184 local terms energy: -230.548169 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -53.301 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -58.020 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: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -660.335667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.335667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.335667 (E_RNA) where: Base-Base interactions energy: -441.581 where: short stacking energy: -169.070 Base-Backbone interact. energy: -1.350 local terms energy: -217.404934 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -55.209 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: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -586.047871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.047871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.047871 (E_RNA) where: Base-Base interactions energy: -394.299 where: short stacking energy: -173.095 Base-Backbone interact. energy: -0.237 local terms energy: -191.511020 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -49.739 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: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -479.688593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.688593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.688593 (E_RNA) where: Base-Base interactions energy: -304.711 where: short stacking energy: -132.646 Base-Backbone interact. energy: 2.292 local terms energy: -177.269668 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -23.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -411.828607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.828607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.828607 (E_RNA) where: Base-Base interactions energy: -252.550 where: short stacking energy: -127.864 Base-Backbone interact. energy: -1.761 local terms energy: -157.517655 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -29.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -220.505717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.505717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.505717 (E_RNA) where: Base-Base interactions energy: -83.230 where: short stacking energy: -83.993 Base-Backbone interact. energy: -1.181 local terms energy: -136.094417 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -208.801249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.801249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.801249 (E_RNA) where: Base-Base interactions energy: -71.460 where: short stacking energy: -64.901 Base-Backbone interact. energy: 0.934 local terms energy: -138.275094 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: 11.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -812.797226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.797226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.797226 (E_RNA) where: Base-Base interactions energy: -571.727 where: short stacking energy: -242.431 Base-Backbone interact. energy: -0.254 local terms energy: -240.816777 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -65.475 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: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -750.839734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.839734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.839734 (E_RNA) where: Base-Base interactions energy: -509.671 where: short stacking energy: -210.680 Base-Backbone interact. energy: -0.282 local terms energy: -240.886465 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -27.639 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: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -730.232563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.232563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.232563 (E_RNA) where: Base-Base interactions energy: -520.357 where: short stacking energy: -213.842 Base-Backbone interact. energy: -0.042 local terms energy: -209.833024 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -59.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -724.895415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.895415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.895415 (E_RNA) where: Base-Base interactions energy: -488.315 where: short stacking energy: -210.622 Base-Backbone interact. energy: -0.923 local terms energy: -235.657491 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -61.476 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: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -640.120513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.120513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.120513 (E_RNA) where: Base-Base interactions energy: -439.212 where: short stacking energy: -182.480 Base-Backbone interact. energy: -0.423 local terms energy: -200.485237 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -52.500 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: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -601.559710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.559710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.559710 (E_RNA) where: Base-Base interactions energy: -396.990 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.977 local terms energy: -203.592904 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -38.943 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: 327 Temperature: 1.200000 Total energy: -453.429646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.429646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.429646 (E_RNA) where: Base-Base interactions energy: -279.589 where: short stacking energy: -134.761 Base-Backbone interact. energy: -0.332 local terms energy: -173.508445 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -30.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -401.797793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.797793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.797793 (E_RNA) where: Base-Base interactions energy: -237.615 where: short stacking energy: -110.846 Base-Backbone interact. energy: -0.993 local terms energy: -163.189445 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -17.505 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: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -256.077201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.077201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.077201 (E_RNA) where: Base-Base interactions energy: -105.226 where: short stacking energy: -59.231 Base-Backbone interact. energy: 2.662 local terms energy: -153.513360 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -3.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -202.090788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.090788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.090788 (E_RNA) where: Base-Base interactions energy: -85.008 where: short stacking energy: -54.082 Base-Backbone interact. energy: 0.147 local terms energy: -117.229588 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -4.538 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: 328 Temperature: 0.900000 Total energy: -783.745431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.745431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.745431 (E_RNA) where: Base-Base interactions energy: -566.551 where: short stacking energy: -219.609 Base-Backbone interact. energy: -1.434 local terms energy: -215.760066 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -63.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -747.930813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.930813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.930813 (E_RNA) where: Base-Base interactions energy: -500.840 where: short stacking energy: -216.002 Base-Backbone interact. energy: -1.400 local terms energy: -245.690104 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -58.599 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -66.570 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: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -711.043925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.043925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.043925 (E_RNA) where: Base-Base interactions energy: -499.298 where: short stacking energy: -211.110 Base-Backbone interact. energy: -1.824 local terms energy: -209.921876 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -59.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -728.317462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.317462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.317462 (E_RNA) where: Base-Base interactions energy: -500.112 where: short stacking energy: -222.695 Base-Backbone interact. energy: 0.232 local terms energy: -228.438411 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -65.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -669.290364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.290364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.290364 (E_RNA) where: Base-Base interactions energy: -453.286 where: short stacking energy: -181.518 Base-Backbone interact. energy: -0.963 local terms energy: -215.041281 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -26.238 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: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -600.387809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.387809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.387809 (E_RNA) where: Base-Base interactions energy: -410.080 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.348 local terms energy: -189.959305 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -441.878421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.878421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.878421 (E_RNA) where: Base-Base interactions energy: -256.358 where: short stacking energy: -131.549 Base-Backbone interact. energy: -1.043 local terms energy: -184.477481 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -28.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -426.397072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.397072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.397072 (E_RNA) where: Base-Base interactions energy: -275.516 where: short stacking energy: -136.594 Base-Backbone interact. energy: -0.799 local terms energy: -150.082016 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -26.960 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: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -222.634238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.634238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.634238 (E_RNA) where: Base-Base interactions energy: -115.004 where: short stacking energy: -78.891 Base-Backbone interact. energy: -1.556 local terms energy: -106.073805 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -1.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -193.110510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.110510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.110510 (E_RNA) where: Base-Base interactions energy: -68.020 where: short stacking energy: -57.780 Base-Backbone interact. energy: -1.212 local terms energy: -123.879290 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: 3.066 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: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -798.204138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.204138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.204138 (E_RNA) where: Base-Base interactions energy: -566.480 where: short stacking energy: -236.675 Base-Backbone interact. energy: -2.705 local terms energy: -229.018833 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -54.197 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -66.623 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: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -747.585592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.585592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.585592 (E_RNA) where: Base-Base interactions energy: -500.206 where: short stacking energy: -222.045 Base-Backbone interact. energy: 2.442 local terms energy: -249.821964 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -70.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -717.296736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.296736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.296736 (E_RNA) where: Base-Base interactions energy: -497.285 where: short stacking energy: -209.663 Base-Backbone interact. energy: -0.869 local terms energy: -219.142902 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -57.393 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: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -729.954279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.954279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.954279 (E_RNA) where: Base-Base interactions energy: -501.650 where: short stacking energy: -218.634 Base-Backbone interact. energy: -0.153 local terms energy: -228.151882 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -48.962 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -63.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -679.646808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.646808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.646808 (E_RNA) where: Base-Base interactions energy: -452.694 where: short stacking energy: -196.145 Base-Backbone interact. energy: -0.331 local terms energy: -226.621580 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -56.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -595.795528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.795528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.795528 (E_RNA) where: Base-Base interactions energy: -396.239 where: short stacking energy: -179.390 Base-Backbone interact. energy: 2.544 local terms energy: -202.100528 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -45.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -435.398539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.398539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.398539 (E_RNA) where: Base-Base interactions energy: -269.019 where: short stacking energy: -139.786 Base-Backbone interact. energy: -0.443 local terms energy: -165.936441 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -25.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -369.067434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.067434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.067434 (E_RNA) where: Base-Base interactions energy: -220.863 where: short stacking energy: -112.106 Base-Backbone interact. energy: -0.758 local terms energy: -147.446621 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -9.821 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: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -209.953007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.953007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.953007 (E_RNA) where: Base-Base interactions energy: -78.971 where: short stacking energy: -67.796 Base-Backbone interact. energy: 0.249 local terms energy: -131.230292 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -5.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -191.089589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.089589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.089589 (E_RNA) where: Base-Base interactions energy: -73.108 where: short stacking energy: -70.700 Base-Backbone interact. energy: -0.503 local terms energy: -117.478744 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: 5.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -761.811178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.811178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.811178 (E_RNA) where: Base-Base interactions energy: -518.698 where: short stacking energy: -201.625 Base-Backbone interact. energy: -1.428 local terms energy: -241.685096 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -52.865 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -56.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -745.242456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.242456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.242456 (E_RNA) where: Base-Base interactions energy: -498.974 where: short stacking energy: -224.981 Base-Backbone interact. energy: -0.490 local terms energy: -245.778315 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -74.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -734.386208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.386208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.386208 (E_RNA) where: Base-Base interactions energy: -511.115 where: short stacking energy: -219.928 Base-Backbone interact. energy: -0.379 local terms energy: -222.892598 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -59.164 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: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -706.164388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.164388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.164388 (E_RNA) where: Base-Base interactions energy: -481.638 where: short stacking energy: -196.259 Base-Backbone interact. energy: -1.389 local terms energy: -223.137681 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -53.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -626.208535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.208535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.208535 (E_RNA) where: Base-Base interactions energy: -419.265 where: short stacking energy: -169.895 Base-Backbone interact. energy: -0.633 local terms energy: -206.311204 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -643.828404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.828404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.828404 (E_RNA) where: Base-Base interactions energy: -440.953 where: short stacking energy: -181.388 Base-Backbone interact. energy: 2.412 local terms energy: -205.287796 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -50.348 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: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -483.648907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.648907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.648907 (E_RNA) where: Base-Base interactions energy: -302.602 where: short stacking energy: -142.290 Base-Backbone interact. energy: -0.194 local terms energy: -180.852937 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -34.854 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: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -358.109717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.109717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.109717 (E_RNA) where: Base-Base interactions energy: -211.241 where: short stacking energy: -95.124 Base-Backbone interact. energy: -0.811 local terms energy: -146.058065 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -11.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -228.701415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.701415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.701415 (E_RNA) where: Base-Base interactions energy: -85.266 where: short stacking energy: -53.082 Base-Backbone interact. energy: -0.253 local terms energy: -143.181734 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: 4.464 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: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -214.326797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.326797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.326797 (E_RNA) where: Base-Base interactions energy: -81.094 where: short stacking energy: -78.747 Base-Backbone interact. energy: 1.338 local terms energy: -134.570983 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -12.140 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: 331 Temperature: 0.900000 Total energy: -791.655210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.655210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.655210 (E_RNA) where: Base-Base interactions energy: -562.179 where: short stacking energy: -231.407 Base-Backbone interact. energy: -0.068 local terms energy: -229.408392 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -63.983 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: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -754.816483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.816483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.816483 (E_RNA) where: Base-Base interactions energy: -502.695 where: short stacking energy: -242.855 Base-Backbone interact. energy: -0.194 local terms energy: -251.927275 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -73.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -750.952445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.952445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.952445 (E_RNA) where: Base-Base interactions energy: -521.348 where: short stacking energy: -221.359 Base-Backbone interact. energy: -0.753 local terms energy: -228.851582 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -57.050 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: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -709.300490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.300490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.300490 (E_RNA) where: Base-Base interactions energy: -476.131 where: short stacking energy: -196.851 Base-Backbone interact. energy: -1.125 local terms energy: -232.044432 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -62.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -616.218795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.218795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.218795 (E_RNA) where: Base-Base interactions energy: -416.400 where: short stacking energy: -160.002 Base-Backbone interact. energy: -0.661 local terms energy: -199.157933 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -43.288 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: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -634.395418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.395418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.395418 (E_RNA) where: Base-Base interactions energy: -441.492 where: short stacking energy: -202.445 Base-Backbone interact. energy: -1.894 local terms energy: -191.009520 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -55.268 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: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -502.870082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.870082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.870082 (E_RNA) where: Base-Base interactions energy: -324.331 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.893 local terms energy: -177.645764 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -351.746914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.746914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.746914 (E_RNA) where: Base-Base interactions energy: -203.122 where: short stacking energy: -100.154 Base-Backbone interact. energy: 0.647 local terms energy: -149.272751 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -20.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -237.300215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.300215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.300215 (E_RNA) where: Base-Base interactions energy: -87.628 where: short stacking energy: -79.303 Base-Backbone interact. energy: -0.259 local terms energy: -149.413837 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -9.579 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: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -207.756789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.756789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.756789 (E_RNA) where: Base-Base interactions energy: -74.697 where: short stacking energy: -70.527 Base-Backbone interact. energy: 3.321 local terms energy: -136.381118 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -9.572 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: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -788.421293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.421293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.421293 (E_RNA) where: Base-Base interactions energy: -565.257 where: short stacking energy: -223.082 Base-Backbone interact. energy: -3.160 local terms energy: -220.004584 where: bonds (distance) C4'-P energy: -48.351 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -55.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -760.149754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.149754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.149754 (E_RNA) where: Base-Base interactions energy: -504.223 where: short stacking energy: -242.895 Base-Backbone interact. energy: -0.182 local terms energy: -255.745617 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -33.262 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: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -740.759734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.759734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.759734 (E_RNA) where: Base-Base interactions energy: -512.173 where: short stacking energy: -219.851 Base-Backbone interact. energy: -0.640 local terms energy: -227.947093 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -59.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -749.462564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.462564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.462564 (E_RNA) where: Base-Base interactions energy: -512.868 where: short stacking energy: -216.856 Base-Backbone interact. energy: -2.407 local terms energy: -234.187409 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -62.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -649.805643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.805643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.805643 (E_RNA) where: Base-Base interactions energy: -445.983 where: short stacking energy: -190.938 Base-Backbone interact. energy: -0.802 local terms energy: -203.020674 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -25.561 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: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -612.852445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.852445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.852445 (E_RNA) where: Base-Base interactions energy: -418.419 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.628 local terms energy: -193.805041 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -43.676 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: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -468.346706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.346706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.346706 (E_RNA) where: Base-Base interactions energy: -308.788 where: short stacking energy: -120.442 Base-Backbone interact. energy: -1.400 local terms energy: -158.159194 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -20.331 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: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -393.575250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.575250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.575250 (E_RNA) where: Base-Base interactions energy: -235.516 where: short stacking energy: -122.244 Base-Backbone interact. energy: -2.528 local terms energy: -155.530972 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -18.499 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: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -214.167350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.167350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.167350 (E_RNA) where: Base-Base interactions energy: -85.523 where: short stacking energy: -79.332 Base-Backbone interact. energy: 1.611 local terms energy: -130.255242 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -7.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -218.892845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.892845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.892845 (E_RNA) where: Base-Base interactions energy: -97.121 where: short stacking energy: -71.290 Base-Backbone interact. energy: 3.166 local terms energy: -124.937352 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: 2.693 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: 333 Temperature: 0.900000 Total energy: -788.096247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.096247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.096247 (E_RNA) where: Base-Base interactions energy: -561.330 where: short stacking energy: -226.364 Base-Backbone interact. energy: -1.677 local terms energy: -225.089803 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -58.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -752.440708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.440708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.440708 (E_RNA) where: Base-Base interactions energy: -520.106 where: short stacking energy: -221.770 Base-Backbone interact. energy: -1.299 local terms energy: -231.035524 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -64.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -713.500164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.500164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.500164 (E_RNA) where: Base-Base interactions energy: -482.316 where: short stacking energy: -223.631 Base-Backbone interact. energy: 0.272 local terms energy: -231.456254 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -64.542 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: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -723.555241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.555241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.555241 (E_RNA) where: Base-Base interactions energy: -512.605 where: short stacking energy: -215.743 Base-Backbone interact. energy: -1.488 local terms energy: -209.462307 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -52.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -673.438283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.438283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.438283 (E_RNA) where: Base-Base interactions energy: -456.561 where: short stacking energy: -200.781 Base-Backbone interact. energy: -2.482 local terms energy: -214.395400 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -55.132 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: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -604.674318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.674318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.674318 (E_RNA) where: Base-Base interactions energy: -407.937 where: short stacking energy: -168.495 Base-Backbone interact. energy: -1.726 local terms energy: -195.010693 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -472.762726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.762726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.762726 (E_RNA) where: Base-Base interactions energy: -287.827 where: short stacking energy: -141.347 Base-Backbone interact. energy: -0.962 local terms energy: -183.973843 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -28.848 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: 333 Temperature: 1.250000 Total energy: -422.260893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.260893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.260893 (E_RNA) where: Base-Base interactions energy: -268.669 where: short stacking energy: -126.064 Base-Backbone interact. energy: -0.031 local terms energy: -153.560505 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -19.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -214.437716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.437716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.437716 (E_RNA) where: Base-Base interactions energy: -66.550 where: short stacking energy: -51.296 Base-Backbone interact. energy: 1.343 local terms energy: -149.229987 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: 4.624 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: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -211.587320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.587320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.587320 (E_RNA) where: Base-Base interactions energy: -99.175 where: short stacking energy: -74.357 Base-Backbone interact. energy: 1.083 local terms energy: -113.495787 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: 1.842 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: 334 Temperature: 0.900000 Total energy: -788.533417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.533417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.533417 (E_RNA) where: Base-Base interactions energy: -555.567 where: short stacking energy: -230.015 Base-Backbone interact. energy: -0.668 local terms energy: -232.298493 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -67.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -763.250177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.250177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.250177 (E_RNA) where: Base-Base interactions energy: -518.015 where: short stacking energy: -223.326 Base-Backbone interact. energy: -0.629 local terms energy: -244.606314 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -64.307 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: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -699.072865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.072865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.072865 (E_RNA) where: Base-Base interactions energy: -464.625 where: short stacking energy: -212.163 Base-Backbone interact. energy: -1.296 local terms energy: -233.151852 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -62.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -747.468979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.468979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.468979 (E_RNA) where: Base-Base interactions energy: -527.641 where: short stacking energy: -214.273 Base-Backbone interact. energy: -2.601 local terms energy: -217.227678 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -65.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -653.874988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.874988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.874988 (E_RNA) where: Base-Base interactions energy: -448.854 where: short stacking energy: -189.569 Base-Backbone interact. energy: -0.334 local terms energy: -204.686829 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -51.245 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: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -629.605426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.605426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.605426 (E_RNA) where: Base-Base interactions energy: -428.795 where: short stacking energy: -187.405 Base-Backbone interact. energy: -0.359 local terms energy: -200.452039 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -57.799 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: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -435.312929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.312929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.312929 (E_RNA) where: Base-Base interactions energy: -264.634 where: short stacking energy: -125.204 Base-Backbone interact. energy: 1.665 local terms energy: -172.344295 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -22.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -425.551180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.551180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.551180 (E_RNA) where: Base-Base interactions energy: -250.555 where: short stacking energy: -129.513 Base-Backbone interact. energy: -1.277 local terms energy: -173.718881 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -216.916774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.916774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.916774 (E_RNA) where: Base-Base interactions energy: -90.185 where: short stacking energy: -90.126 Base-Backbone interact. energy: 1.351 local terms energy: -128.082880 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: 0.210 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: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -203.826570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.826570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.826570 (E_RNA) where: Base-Base interactions energy: -72.808 where: short stacking energy: -59.715 Base-Backbone interact. energy: -0.628 local terms energy: -130.389924 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: 4.485 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: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -802.624928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.624928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.624928 (E_RNA) where: Base-Base interactions energy: -560.298 where: short stacking energy: -241.726 Base-Backbone interact. energy: 1.016 local terms energy: -243.342989 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -69.339 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: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -765.135730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.135730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.135730 (E_RNA) where: Base-Base interactions energy: -543.687 where: short stacking energy: -237.655 Base-Backbone interact. energy: -0.395 local terms energy: -221.054185 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -52.165 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -63.800 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: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -702.346101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.346101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.346101 (E_RNA) where: Base-Base interactions energy: -467.184 where: short stacking energy: -231.868 Base-Backbone interact. energy: -0.373 local terms energy: -234.789271 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -52.071 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -68.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -726.032174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.032174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.032174 (E_RNA) where: Base-Base interactions energy: -501.932 where: short stacking energy: -215.358 Base-Backbone interact. energy: 0.948 local terms energy: -225.048708 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -59.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -615.196380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.196380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.196380 (E_RNA) where: Base-Base interactions energy: -408.658 where: short stacking energy: -175.969 Base-Backbone interact. energy: 0.906 local terms energy: -207.444081 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -622.542724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.542724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.542724 (E_RNA) where: Base-Base interactions energy: -421.329 where: short stacking energy: -187.862 Base-Backbone interact. energy: -0.215 local terms energy: -200.999127 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -399.009995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.009995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.009995 (E_RNA) where: Base-Base interactions energy: -227.205 where: short stacking energy: -108.342 Base-Backbone interact. energy: -0.035 local terms energy: -171.769897 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -26.329 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: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -394.345493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.345493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.345493 (E_RNA) where: Base-Base interactions energy: -248.409 where: short stacking energy: -125.448 Base-Backbone interact. energy: -1.765 local terms energy: -144.170909 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -14.560 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: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -238.815475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.815475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.815475 (E_RNA) where: Base-Base interactions energy: -91.256 where: short stacking energy: -75.174 Base-Backbone interact. energy: -0.761 local terms energy: -146.798729 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -5.821 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: 335 Temperature: 1.350000 Total energy: -226.348789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.348789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.348789 (E_RNA) where: Base-Base interactions energy: -80.320 where: short stacking energy: -77.224 Base-Backbone interact. energy: -0.528 local terms energy: -145.500717 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -8.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -808.538616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.538616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.538616 (E_RNA) where: Base-Base interactions energy: -557.257 where: short stacking energy: -232.317 Base-Backbone interact. energy: -1.570 local terms energy: -249.712336 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -69.125 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: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -768.351189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.351189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.351189 (E_RNA) where: Base-Base interactions energy: -530.509 where: short stacking energy: -242.715 Base-Backbone interact. energy: -1.533 local terms energy: -236.308892 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -64.330 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: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -717.242916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.242916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.242916 (E_RNA) where: Base-Base interactions energy: -498.911 where: short stacking energy: -215.715 Base-Backbone interact. energy: -0.158 local terms energy: -218.173645 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -52.912 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: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -675.853793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.853793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.853793 (E_RNA) where: Base-Base interactions energy: -451.479 where: short stacking energy: -206.744 Base-Backbone interact. energy: -0.084 local terms energy: -224.290549 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -31.697 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: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -628.916245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.916245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.916245 (E_RNA) where: Base-Base interactions energy: -419.394 where: short stacking energy: -177.849 Base-Backbone interact. energy: -0.656 local terms energy: -208.866256 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -49.536 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: 336 Temperature: 1.150000 Total energy: -612.100415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.100415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.100415 (E_RNA) where: Base-Base interactions energy: -414.158 where: short stacking energy: -167.478 Base-Backbone interact. energy: -0.952 local terms energy: -196.990050 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -40.286 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: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -435.413301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.413301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.413301 (E_RNA) where: Base-Base interactions energy: -263.386 where: short stacking energy: -120.830 Base-Backbone interact. energy: -1.281 local terms energy: -170.746042 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -27.030 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: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -406.071838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.071838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.071838 (E_RNA) where: Base-Base interactions energy: -250.990 where: short stacking energy: -110.802 Base-Backbone interact. energy: -0.479 local terms energy: -154.603009 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -21.648 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: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -236.531274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.531274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.531274 (E_RNA) where: Base-Base interactions energy: -96.968 where: short stacking energy: -63.313 Base-Backbone interact. energy: -0.160 local terms energy: -139.403859 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -20.315 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: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -199.059215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.059215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.059215 (E_RNA) where: Base-Base interactions energy: -81.840 where: short stacking energy: -74.691 Base-Backbone interact. energy: -1.104 local terms energy: -116.115131 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: 1.427 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: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -797.955857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.955857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.955857 (E_RNA) where: Base-Base interactions energy: -553.814 where: short stacking energy: -226.564 Base-Backbone interact. energy: -0.315 local terms energy: -243.826922 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -65.962 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: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -746.468329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.468329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.468329 (E_RNA) where: Base-Base interactions energy: -515.607 where: short stacking energy: -226.349 Base-Backbone interact. energy: -3.038 local terms energy: -227.823528 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -63.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -720.642295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.642295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.642295 (E_RNA) where: Base-Base interactions energy: -496.315 where: short stacking energy: -222.452 Base-Backbone interact. energy: 1.823 local terms energy: -226.150086 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -47.928 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -56.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -677.629820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.629820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.629820 (E_RNA) where: Base-Base interactions energy: -441.671 where: short stacking energy: -207.556 Base-Backbone interact. energy: -0.258 local terms energy: -235.701040 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -64.741 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: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -598.480714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.480714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.480714 (E_RNA) where: Base-Base interactions energy: -398.707 where: short stacking energy: -162.401 Base-Backbone interact. energy: 1.091 local terms energy: -200.864836 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -41.438 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: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -630.769551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.769551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.769551 (E_RNA) where: Base-Base interactions energy: -427.748 where: short stacking energy: -177.698 Base-Backbone interact. energy: -1.792 local terms energy: -201.229929 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -49.164 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: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -401.819682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.819682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.819682 (E_RNA) where: Base-Base interactions energy: -239.760 where: short stacking energy: -126.455 Base-Backbone interact. energy: -0.753 local terms energy: -161.306733 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -431.251214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.251214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.251214 (E_RNA) where: Base-Base interactions energy: -267.995 where: short stacking energy: -117.041 Base-Backbone interact. energy: -0.724 local terms energy: -162.532663 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -12.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -226.508965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.508965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.508965 (E_RNA) where: Base-Base interactions energy: -93.910 where: short stacking energy: -84.685 Base-Backbone interact. energy: -1.441 local terms energy: -131.158168 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -14.129 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: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -210.152459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.152459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.152459 (E_RNA) where: Base-Base interactions energy: -75.191 where: short stacking energy: -68.510 Base-Backbone interact. energy: -1.050 local terms energy: -133.912060 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -4.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -799.409327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.409327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.409327 (E_RNA) where: Base-Base interactions energy: -560.003 where: short stacking energy: -227.043 Base-Backbone interact. energy: -0.937 local terms energy: -238.469570 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -64.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -742.722676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.722676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.722676 (E_RNA) where: Base-Base interactions energy: -505.170 where: short stacking energy: -226.848 Base-Backbone interact. energy: -1.926 local terms energy: -235.626966 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -66.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -729.054302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.054302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.054302 (E_RNA) where: Base-Base interactions energy: -501.276 where: short stacking energy: -220.220 Base-Backbone interact. energy: -1.577 local terms energy: -226.201307 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -61.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -673.162866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.162866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.162866 (E_RNA) where: Base-Base interactions energy: -446.899 where: short stacking energy: -203.917 Base-Backbone interact. energy: -0.191 local terms energy: -226.073571 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -55.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -658.559279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.559279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.559279 (E_RNA) where: Base-Base interactions energy: -443.241 where: short stacking energy: -177.855 Base-Backbone interact. energy: -1.324 local terms energy: -213.993906 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -47.183 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: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -594.197978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.197978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.197978 (E_RNA) where: Base-Base interactions energy: -377.380 where: short stacking energy: -178.415 Base-Backbone interact. energy: -1.030 local terms energy: -215.788135 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -507.276378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.276378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.276378 (E_RNA) where: Base-Base interactions energy: -339.820 where: short stacking energy: -138.084 Base-Backbone interact. energy: -1.458 local terms energy: -165.999052 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -30.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -410.860160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.860160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.860160 (E_RNA) where: Base-Base interactions energy: -252.064 where: short stacking energy: -139.762 Base-Backbone interact. energy: -0.610 local terms energy: -158.185693 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -245.939617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.939617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.939617 (E_RNA) where: Base-Base interactions energy: -114.633 where: short stacking energy: -63.591 Base-Backbone interact. energy: 1.111 local terms energy: -132.417353 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -5.757 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: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -198.209003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.209003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.209003 (E_RNA) where: Base-Base interactions energy: -73.295 where: short stacking energy: -57.057 Base-Backbone interact. energy: -0.139 local terms energy: -124.775017 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: 3.217 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: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -805.882933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.882933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.882933 (E_RNA) where: Base-Base interactions energy: -565.072 where: short stacking energy: -232.434 Base-Backbone interact. energy: -1.461 local terms energy: -239.349245 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -30.422 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: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -738.300406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.300406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.300406 (E_RNA) where: Base-Base interactions energy: -489.394 where: short stacking energy: -214.551 Base-Backbone interact. energy: 1.584 local terms energy: -250.489821 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -38.456 tors. eta vs tors. theta energy: -59.584 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: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -735.350903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.350903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.350903 (E_RNA) where: Base-Base interactions energy: -514.195 where: short stacking energy: -209.078 Base-Backbone interact. energy: 2.389 local terms energy: -223.545099 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -58.847 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: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -661.891513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.891513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.891513 (E_RNA) where: Base-Base interactions energy: -435.879 where: short stacking energy: -195.053 Base-Backbone interact. energy: -2.614 local terms energy: -223.398373 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -63.781 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: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -649.562206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.562206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.562206 (E_RNA) where: Base-Base interactions energy: -444.086 where: short stacking energy: -191.161 Base-Backbone interact. energy: 1.719 local terms energy: -207.195293 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -54.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -615.086314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.086314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.086314 (E_RNA) where: Base-Base interactions energy: -420.488 where: short stacking energy: -171.569 Base-Backbone interact. energy: -0.125 local terms energy: -194.472730 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -51.433 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: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -517.282394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.282394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.282394 (E_RNA) where: Base-Base interactions energy: -336.023 where: short stacking energy: -136.398 Base-Backbone interact. energy: 0.885 local terms energy: -182.144525 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -399.764940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.764940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.764940 (E_RNA) where: Base-Base interactions energy: -236.969 where: short stacking energy: -116.275 Base-Backbone interact. energy: 0.343 local terms energy: -163.139709 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -22.413 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: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -265.158564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.158564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.158564 (E_RNA) where: Base-Base interactions energy: -114.952 where: short stacking energy: -73.045 Base-Backbone interact. energy: -0.552 local terms energy: -149.654412 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -5.037 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: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -214.295397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.295397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.295397 (E_RNA) where: Base-Base interactions energy: -89.847 where: short stacking energy: -65.862 Base-Backbone interact. energy: -0.948 local terms energy: -123.500719 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: 3.129 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: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -792.165853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.165853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.165853 (E_RNA) where: Base-Base interactions energy: -565.880 where: short stacking energy: -227.405 Base-Backbone interact. energy: -1.913 local terms energy: -224.372701 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -66.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -722.944709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.944709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.944709 (E_RNA) where: Base-Base interactions energy: -493.642 where: short stacking energy: -221.520 Base-Backbone interact. energy: -1.289 local terms energy: -228.013294 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -59.787 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: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -715.134262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.134262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.134262 (E_RNA) where: Base-Base interactions energy: -476.796 where: short stacking energy: -204.332 Base-Backbone interact. energy: -1.388 local terms energy: -236.949644 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -61.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -679.880900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.880900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.880900 (E_RNA) where: Base-Base interactions energy: -452.418 where: short stacking energy: -192.225 Base-Backbone interact. energy: 0.163 local terms energy: -227.626280 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -61.890 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: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -646.187910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.187910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.187910 (E_RNA) where: Base-Base interactions energy: -430.783 where: short stacking energy: -179.467 Base-Backbone interact. energy: -0.584 local terms energy: -214.821588 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -54.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -594.257020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.257020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.257020 (E_RNA) where: Base-Base interactions energy: -397.003 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.345 local terms energy: -196.908669 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -502.789028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.789028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.789028 (E_RNA) where: Base-Base interactions energy: -319.816 where: short stacking energy: -137.092 Base-Backbone interact. energy: -0.395 local terms energy: -182.577842 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -28.901 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: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -365.052286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.052286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.052286 (E_RNA) where: Base-Base interactions energy: -219.092 where: short stacking energy: -107.500 Base-Backbone interact. energy: 1.274 local terms energy: -147.233729 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -8.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -230.871691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.871691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.871691 (E_RNA) where: Base-Base interactions energy: -121.269 where: short stacking energy: -78.763 Base-Backbone interact. energy: 6.227 local terms energy: -115.830275 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -210.386143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.386143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.386143 (E_RNA) where: Base-Base interactions energy: -92.088 where: short stacking energy: -80.098 Base-Backbone interact. energy: 0.831 local terms energy: -119.128482 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: 2.233 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: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -789.574520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.574520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.574520 (E_RNA) where: Base-Base interactions energy: -559.353 where: short stacking energy: -221.064 Base-Backbone interact. energy: -2.168 local terms energy: -228.053715 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -63.377 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: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -738.140491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.140491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.140491 (E_RNA) where: Base-Base interactions energy: -513.976 where: short stacking energy: -232.380 Base-Backbone interact. energy: -0.742 local terms energy: -223.423011 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -30.163 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: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -718.943313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.943313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.943313 (E_RNA) where: Base-Base interactions energy: -494.259 where: short stacking energy: -207.912 Base-Backbone interact. energy: -1.663 local terms energy: -223.020789 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -23.501 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: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -679.165705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.165705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.165705 (E_RNA) where: Base-Base interactions energy: -457.096 where: short stacking energy: -196.908 Base-Backbone interact. energy: -2.045 local terms energy: -220.024910 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -57.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -636.008570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.008570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.008570 (E_RNA) where: Base-Base interactions energy: -429.327 where: short stacking energy: -190.151 Base-Backbone interact. energy: -1.007 local terms energy: -205.674631 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -53.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -589.042601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.042601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.042601 (E_RNA) where: Base-Base interactions energy: -384.005 where: short stacking energy: -171.413 Base-Backbone interact. energy: 1.437 local terms energy: -206.474357 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -47.806 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -479.850221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.850221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.850221 (E_RNA) where: Base-Base interactions energy: -319.346 where: short stacking energy: -149.731 Base-Backbone interact. energy: -0.975 local terms energy: -159.529589 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -28.353 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: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -360.939424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.939424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.939424 (E_RNA) where: Base-Base interactions energy: -211.294 where: short stacking energy: -100.719 Base-Backbone interact. energy: 0.570 local terms energy: -150.215413 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -11.883 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: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -223.248983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.248983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.248983 (E_RNA) where: Base-Base interactions energy: -83.214 where: short stacking energy: -78.504 Base-Backbone interact. energy: -0.313 local terms energy: -139.721683 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -6.654 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: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -219.733116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.733116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.733116 (E_RNA) where: Base-Base interactions energy: -92.008 where: short stacking energy: -65.299 Base-Backbone interact. energy: -0.639 local terms energy: -127.086233 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: 5.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -774.160739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.160739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.160739 (E_RNA) where: Base-Base interactions energy: -546.275 where: short stacking energy: -210.794 Base-Backbone interact. energy: -1.079 local terms energy: -226.806847 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -46.806 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -57.238 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: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -747.114349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.114349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.114349 (E_RNA) where: Base-Base interactions energy: -516.729 where: short stacking energy: -219.312 Base-Backbone interact. energy: -2.166 local terms energy: -228.219309 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -55.598 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: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -688.382733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.382733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.382733 (E_RNA) where: Base-Base interactions energy: -463.741 where: short stacking energy: -200.218 Base-Backbone interact. energy: -0.191 local terms energy: -224.451103 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -56.126 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: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -702.632771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.632771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.632771 (E_RNA) where: Base-Base interactions energy: -463.266 where: short stacking energy: -211.624 Base-Backbone interact. energy: -1.552 local terms energy: -237.814608 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -50.896 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -62.386 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: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -658.179353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.179353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.179353 (E_RNA) where: Base-Base interactions energy: -432.892 where: short stacking energy: -195.400 Base-Backbone interact. energy: -0.205 local terms energy: -225.081582 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -63.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -577.237486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.237486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.237486 (E_RNA) where: Base-Base interactions energy: -393.041 where: short stacking energy: -174.414 Base-Backbone interact. energy: 0.039 local terms energy: -184.235530 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -45.189 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: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -480.792322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.792322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.792322 (E_RNA) where: Base-Base interactions energy: -300.226 where: short stacking energy: -139.289 Base-Backbone interact. energy: -0.282 local terms energy: -180.283955 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -31.722 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: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -328.507996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.507996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.507996 (E_RNA) where: Base-Base interactions energy: -175.653 where: short stacking energy: -89.321 Base-Backbone interact. energy: -1.294 local terms energy: -151.561021 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -10.993 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: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -216.136844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.136844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.136844 (E_RNA) where: Base-Base interactions energy: -64.738 where: short stacking energy: -53.068 Base-Backbone interact. energy: 1.755 local terms energy: -153.153917 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: 0.400 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: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -203.605900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.605900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.605900 (E_RNA) where: Base-Base interactions energy: -58.359 where: short stacking energy: -56.950 Base-Backbone interact. energy: -0.987 local terms energy: -144.259567 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -780.755646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.755646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.755646 (E_RNA) where: Base-Base interactions energy: -547.926 where: short stacking energy: -220.684 Base-Backbone interact. energy: -1.565 local terms energy: -231.264456 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -53.165 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -53.899 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: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -748.685162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.685162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.685162 (E_RNA) where: Base-Base interactions energy: -526.020 where: short stacking energy: -236.699 Base-Backbone interact. energy: 2.052 local terms energy: -224.717438 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -55.313 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -60.887 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: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -690.387255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.387255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.387255 (E_RNA) where: Base-Base interactions energy: -483.618 where: short stacking energy: -223.991 Base-Backbone interact. energy: -1.793 local terms energy: -204.976572 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -54.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -686.736087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.736087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.736087 (E_RNA) where: Base-Base interactions energy: -477.662 where: short stacking energy: -213.529 Base-Backbone interact. energy: -0.694 local terms energy: -208.379183 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -52.250 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -59.814 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: 343 Temperature: 1.100000 Total energy: -685.736988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.736988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.736988 (E_RNA) where: Base-Base interactions energy: -476.208 where: short stacking energy: -208.504 Base-Backbone interact. energy: 1.471 local terms energy: -211.000157 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -60.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -588.902629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.902629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.902629 (E_RNA) where: Base-Base interactions energy: -399.464 where: short stacking energy: -176.397 Base-Backbone interact. energy: -0.955 local terms energy: -188.483833 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -471.811530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.811530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.811530 (E_RNA) where: Base-Base interactions energy: -289.593 where: short stacking energy: -135.272 Base-Backbone interact. energy: -1.395 local terms energy: -180.822998 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -21.038 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: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -318.923082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.923082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.923082 (E_RNA) where: Base-Base interactions energy: -186.104 where: short stacking energy: -80.663 Base-Backbone interact. energy: -0.524 local terms energy: -132.295004 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -2.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -207.998425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.998425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.998425 (E_RNA) where: Base-Base interactions energy: -86.798 where: short stacking energy: -72.091 Base-Backbone interact. energy: 2.178 local terms energy: -123.378104 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -7.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -219.112923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.112923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.112923 (E_RNA) where: Base-Base interactions energy: -84.191 where: short stacking energy: -77.773 Base-Backbone interact. energy: -0.572 local terms energy: -134.349668 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -49.605 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -5.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -775.453758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.453758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.453758 (E_RNA) where: Base-Base interactions energy: -535.659 where: short stacking energy: -252.955 Base-Backbone interact. energy: -0.431 local terms energy: -239.364072 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -55.990 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -66.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -754.790328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.790328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.790328 (E_RNA) where: Base-Base interactions energy: -533.027 where: short stacking energy: -218.490 Base-Backbone interact. energy: 0.717 local terms energy: -222.479585 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -53.266 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: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -699.279789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.279789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.279789 (E_RNA) where: Base-Base interactions energy: -463.636 where: short stacking energy: -213.069 Base-Backbone interact. energy: -0.697 local terms energy: -234.946336 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -62.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -673.676089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.676089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.676089 (E_RNA) where: Base-Base interactions energy: -449.747 where: short stacking energy: -199.898 Base-Backbone interact. energy: -0.653 local terms energy: -223.275872 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -58.415 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: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -663.994463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.994463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.994463 (E_RNA) where: Base-Base interactions energy: -458.208 where: short stacking energy: -208.020 Base-Backbone interact. energy: -0.493 local terms energy: -205.293178 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -26.143 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: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -589.787244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.787244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.787244 (E_RNA) where: Base-Base interactions energy: -388.113 where: short stacking energy: -168.050 Base-Backbone interact. energy: -1.583 local terms energy: -200.091881 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -47.173 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: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -418.906764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.906764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.906764 (E_RNA) where: Base-Base interactions energy: -260.509 where: short stacking energy: -114.586 Base-Backbone interact. energy: -0.888 local terms energy: -157.509245 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -13.950 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: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -324.942671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.942671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.942671 (E_RNA) where: Base-Base interactions energy: -172.873 where: short stacking energy: -97.938 Base-Backbone interact. energy: -1.330 local terms energy: -150.739387 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -15.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -210.529566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.529566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.529566 (E_RNA) where: Base-Base interactions energy: -71.787 where: short stacking energy: -63.204 Base-Backbone interact. energy: 0.657 local terms energy: -139.398736 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -3.242 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: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -199.860772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.860772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.860772 (E_RNA) where: Base-Base interactions energy: -67.350 where: short stacking energy: -49.480 Base-Backbone interact. energy: -0.432 local terms energy: -132.078707 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: 10.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -756.434831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.434831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.434831 (E_RNA) where: Base-Base interactions energy: -509.661 where: short stacking energy: -229.376 Base-Backbone interact. energy: 0.429 local terms energy: -247.202458 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -63.931 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: 345 Temperature: 0.950000 Total energy: -770.486536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.486536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.486536 (E_RNA) where: Base-Base interactions energy: -542.964 where: short stacking energy: -224.210 Base-Backbone interact. energy: 0.969 local terms energy: -228.491613 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -62.548 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: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -718.964925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.964925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.964925 (E_RNA) where: Base-Base interactions energy: -468.257 where: short stacking energy: -199.289 Base-Backbone interact. energy: -0.749 local terms energy: -249.958439 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -66.092 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: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -674.642038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.642038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.642038 (E_RNA) where: Base-Base interactions energy: -451.209 where: short stacking energy: -197.880 Base-Backbone interact. energy: 0.297 local terms energy: -223.730054 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -62.178 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: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -660.196355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.196355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.196355 (E_RNA) where: Base-Base interactions energy: -448.953 where: short stacking energy: -200.439 Base-Backbone interact. energy: -0.779 local terms energy: -210.463933 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -58.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -597.836486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.836486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.836486 (E_RNA) where: Base-Base interactions energy: -398.263 where: short stacking energy: -176.338 Base-Backbone interact. energy: 5.832 local terms energy: -205.405520 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -43.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -455.677060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.677060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.677060 (E_RNA) where: Base-Base interactions energy: -280.806 where: short stacking energy: -124.710 Base-Backbone interact. energy: -1.626 local terms energy: -173.244590 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -28.164 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: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -409.186925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.186925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.186925 (E_RNA) where: Base-Base interactions energy: -258.411 where: short stacking energy: -116.928 Base-Backbone interact. energy: -0.922 local terms energy: -149.853867 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -18.165 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: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -235.328892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.328892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.328892 (E_RNA) where: Base-Base interactions energy: -96.068 where: short stacking energy: -82.851 Base-Backbone interact. energy: 1.759 local terms energy: -141.019466 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -205.504513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.504513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.504513 (E_RNA) where: Base-Base interactions energy: -80.994 where: short stacking energy: -57.506 Base-Backbone interact. energy: -1.051 local terms energy: -123.459026 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: 7.680 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: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -753.153000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.153000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.153000 (E_RNA) where: Base-Base interactions energy: -508.202 where: short stacking energy: -227.106 Base-Backbone interact. energy: -3.321 local terms energy: -241.630245 where: bonds (distance) C4'-P energy: -50.698 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -60.617 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: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -760.228016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.228016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.228016 (E_RNA) where: Base-Base interactions energy: -534.674 where: short stacking energy: -229.239 Base-Backbone interact. energy: -1.502 local terms energy: -224.052056 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -53.582 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -58.779 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: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -721.592223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.592223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.592223 (E_RNA) where: Base-Base interactions energy: -473.712 where: short stacking energy: -204.859 Base-Backbone interact. energy: -0.583 local terms energy: -247.297392 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -52.297 flat angles P-C4'-P energy: -39.172 tors. eta vs tors. theta energy: -69.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -720.342740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.342740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.342740 (E_RNA) where: Base-Base interactions energy: -489.850 where: short stacking energy: -221.128 Base-Backbone interact. energy: -0.411 local terms energy: -230.081916 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -63.984 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: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -689.645873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.645873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.645873 (E_RNA) where: Base-Base interactions energy: -479.893 where: short stacking energy: -197.329 Base-Backbone interact. energy: -1.694 local terms energy: -208.058335 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -30.601 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: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -585.013343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.013343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.013343 (E_RNA) where: Base-Base interactions energy: -384.714 where: short stacking energy: -163.201 Base-Backbone interact. energy: -1.761 local terms energy: -198.538244 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -41.000 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: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -482.927582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.927582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.927582 (E_RNA) where: Base-Base interactions energy: -301.892 where: short stacking energy: -151.666 Base-Backbone interact. energy: -1.771 local terms energy: -179.265127 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -31.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -365.579241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.579241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.579241 (E_RNA) where: Base-Base interactions energy: -213.851 where: short stacking energy: -113.492 Base-Backbone interact. energy: -1.067 local terms energy: -150.661880 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -11.035 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: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -211.350373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.350373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.350373 (E_RNA) where: Base-Base interactions energy: -84.958 where: short stacking energy: -69.287 Base-Backbone interact. energy: 4.072 local terms energy: -130.464110 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: 4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -189.537456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.537456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.537456 (E_RNA) where: Base-Base interactions energy: -64.305 where: short stacking energy: -58.299 Base-Backbone interact. energy: -0.871 local terms energy: -124.361690 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: 13.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -751.236643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.236643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.236643 (E_RNA) where: Base-Base interactions energy: -512.131 where: short stacking energy: -225.695 Base-Backbone interact. energy: -0.787 local terms energy: -238.318887 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -53.256 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -64.195 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: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -771.049155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.049155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.049155 (E_RNA) where: Base-Base interactions energy: -539.806 where: short stacking energy: -224.941 Base-Backbone interact. energy: -1.983 local terms energy: -229.259813 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -62.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -696.733168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.733168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.733168 (E_RNA) where: Base-Base interactions energy: -481.708 where: short stacking energy: -208.508 Base-Backbone interact. energy: 0.135 local terms energy: -215.159873 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -62.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -715.505885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.505885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.505885 (E_RNA) where: Base-Base interactions energy: -491.460 where: short stacking energy: -199.878 Base-Backbone interact. energy: -2.127 local terms energy: -221.918920 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -57.639 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: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -652.773502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.773502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.773502 (E_RNA) where: Base-Base interactions energy: -453.173 where: short stacking energy: -190.863 Base-Backbone interact. energy: -1.538 local terms energy: -198.062003 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -53.582 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: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -631.320891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.320891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.320891 (E_RNA) where: Base-Base interactions energy: -424.862 where: short stacking energy: -178.201 Base-Backbone interact. energy: -1.431 local terms energy: -205.027835 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -52.008 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: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -463.187851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.187851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.187851 (E_RNA) where: Base-Base interactions energy: -293.836 where: short stacking energy: -145.359 Base-Backbone interact. energy: 1.119 local terms energy: -170.470970 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -392.075449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.075449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.075449 (E_RNA) where: Base-Base interactions energy: -223.798 where: short stacking energy: -129.056 Base-Backbone interact. energy: -1.706 local terms energy: -166.571546 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -17.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -210.668769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.668769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.668769 (E_RNA) where: Base-Base interactions energy: -87.082 where: short stacking energy: -83.908 Base-Backbone interact. energy: -0.406 local terms energy: -123.180892 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -9.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -213.406405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.406405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.406405 (E_RNA) where: Base-Base interactions energy: -86.765 where: short stacking energy: -57.385 Base-Backbone interact. energy: -1.469 local terms energy: -125.171961 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: 3.464 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: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -783.769415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.769415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.769415 (E_RNA) where: Base-Base interactions energy: -565.055 where: short stacking energy: -220.820 Base-Backbone interact. energy: -0.641 local terms energy: -218.073466 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -57.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -741.288301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.288301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.288301 (E_RNA) where: Base-Base interactions energy: -506.807 where: short stacking energy: -226.855 Base-Backbone interact. energy: 1.034 local terms energy: -235.515936 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -46.958 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -63.302 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: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -705.622978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.622978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.622978 (E_RNA) where: Base-Base interactions energy: -489.453 where: short stacking energy: -205.670 Base-Backbone interact. energy: -1.679 local terms energy: -214.490916 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -58.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -667.745859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.745859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.745859 (E_RNA) where: Base-Base interactions energy: -449.029 where: short stacking energy: -207.821 Base-Backbone interact. energy: -0.737 local terms energy: -217.979918 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -65.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -652.745623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.745623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.745623 (E_RNA) where: Base-Base interactions energy: -446.492 where: short stacking energy: -192.379 Base-Backbone interact. energy: -0.607 local terms energy: -205.647009 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -52.411 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: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -589.495504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.495504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.495504 (E_RNA) where: Base-Base interactions energy: -384.204 where: short stacking energy: -159.955 Base-Backbone interact. energy: -2.439 local terms energy: -202.851843 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -454.926914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.926914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.926914 (E_RNA) where: Base-Base interactions energy: -270.183 where: short stacking energy: -141.395 Base-Backbone interact. energy: -0.352 local terms energy: -184.392111 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -33.676 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: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -369.939885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.939885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.939885 (E_RNA) where: Base-Base interactions energy: -196.773 where: short stacking energy: -111.695 Base-Backbone interact. energy: -0.817 local terms energy: -172.349978 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -22.473 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: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -215.281004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.281004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.281004 (E_RNA) where: Base-Base interactions energy: -85.802 where: short stacking energy: -66.927 Base-Backbone interact. energy: 3.818 local terms energy: -133.296945 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: 6.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -208.638164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.638164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.638164 (E_RNA) where: Base-Base interactions energy: -77.576 where: short stacking energy: -62.063 Base-Backbone interact. energy: -0.883 local terms energy: -130.179955 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: 3.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -800.971710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.971710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.971710 (E_RNA) where: Base-Base interactions energy: -563.543 where: short stacking energy: -218.152 Base-Backbone interact. energy: -0.295 local terms energy: -237.133651 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -64.289 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: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -735.337961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.337961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.337961 (E_RNA) where: Base-Base interactions energy: -500.623 where: short stacking energy: -231.707 Base-Backbone interact. energy: -1.588 local terms energy: -233.126252 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -64.042 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: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -713.559995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.559995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.559995 (E_RNA) where: Base-Base interactions energy: -482.266 where: short stacking energy: -209.373 Base-Backbone interact. energy: -0.358 local terms energy: -230.935624 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -57.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -682.405297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.405297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.405297 (E_RNA) where: Base-Base interactions energy: -469.687 where: short stacking energy: -207.910 Base-Backbone interact. energy: -0.029 local terms energy: -212.689800 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -55.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -669.362010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.362010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.362010 (E_RNA) where: Base-Base interactions energy: -460.729 where: short stacking energy: -210.630 Base-Backbone interact. energy: -0.200 local terms energy: -208.433084 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -62.606 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: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -590.188703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.188703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.188703 (E_RNA) where: Base-Base interactions energy: -413.694 where: short stacking energy: -174.484 Base-Backbone interact. energy: -0.801 local terms energy: -175.694198 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -421.875429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.875429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.875429 (E_RNA) where: Base-Base interactions energy: -241.507 where: short stacking energy: -105.130 Base-Backbone interact. energy: -2.042 local terms energy: -178.326743 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -17.327 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: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -364.748245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.748245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.748245 (E_RNA) where: Base-Base interactions energy: -211.166 where: short stacking energy: -115.464 Base-Backbone interact. energy: 1.192 local terms energy: -154.774117 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -215.598505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.598505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.598505 (E_RNA) where: Base-Base interactions energy: -77.871 where: short stacking energy: -75.915 Base-Backbone interact. energy: -1.203 local terms energy: -136.525049 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -5.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -220.593077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.593077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.593077 (E_RNA) where: Base-Base interactions energy: -83.128 where: short stacking energy: -65.813 Base-Backbone interact. energy: 0.147 local terms energy: -137.612655 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: 0.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -806.699691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.699691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.699691 (E_RNA) where: Base-Base interactions energy: -575.373 where: short stacking energy: -226.470 Base-Backbone interact. energy: -0.996 local terms energy: -230.331071 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -63.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -720.724345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.724345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.724345 (E_RNA) where: Base-Base interactions energy: -491.714 where: short stacking energy: -220.342 Base-Backbone interact. energy: -0.472 local terms energy: -228.538608 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -60.850 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: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -740.510823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.510823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.510823 (E_RNA) where: Base-Base interactions energy: -508.857 where: short stacking energy: -225.850 Base-Backbone interact. energy: -1.586 local terms energy: -230.067291 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -62.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -698.067904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.067904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.067904 (E_RNA) where: Base-Base interactions energy: -484.018 where: short stacking energy: -217.907 Base-Backbone interact. energy: -0.831 local terms energy: -213.219371 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -46.309 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -61.525 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: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -668.489791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.489791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.489791 (E_RNA) where: Base-Base interactions energy: -440.848 where: short stacking energy: -204.565 Base-Backbone interact. energy: -0.234 local terms energy: -227.407759 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -62.491 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: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -595.772369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.772369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.772369 (E_RNA) where: Base-Base interactions energy: -408.637 where: short stacking energy: -175.684 Base-Backbone interact. energy: -0.844 local terms energy: -186.290685 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -411.936951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.936951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.936951 (E_RNA) where: Base-Base interactions energy: -231.759 where: short stacking energy: -123.738 Base-Backbone interact. energy: -1.836 local terms energy: -178.341871 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -30.183 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: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -406.618919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.618919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.618919 (E_RNA) where: Base-Base interactions energy: -258.241 where: short stacking energy: -123.207 Base-Backbone interact. energy: -0.418 local terms energy: -147.959373 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -218.254493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.254493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.254493 (E_RNA) where: Base-Base interactions energy: -78.143 where: short stacking energy: -66.947 Base-Backbone interact. energy: -1.592 local terms energy: -138.519694 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -1.416 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: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -192.289236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.289236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.289236 (E_RNA) where: Base-Base interactions energy: -89.597 where: short stacking energy: -49.374 Base-Backbone interact. energy: -1.527 local terms energy: -101.165607 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -19.732 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: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -795.627989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.627989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.627989 (E_RNA) where: Base-Base interactions energy: -563.135 where: short stacking energy: -224.385 Base-Backbone interact. energy: -2.154 local terms energy: -230.338799 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -56.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -763.786315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.786315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.786315 (E_RNA) where: Base-Base interactions energy: -518.282 where: short stacking energy: -223.173 Base-Backbone interact. energy: -0.425 local terms energy: -245.079515 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -63.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -731.451460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.451460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.451460 (E_RNA) where: Base-Base interactions energy: -497.045 where: short stacking energy: -230.542 Base-Backbone interact. energy: -1.092 local terms energy: -233.314074 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -68.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -716.577030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.577030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.577030 (E_RNA) where: Base-Base interactions energy: -503.496 where: short stacking energy: -219.303 Base-Backbone interact. energy: 3.017 local terms energy: -216.098619 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -60.368 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: 351 Temperature: 1.100000 Total energy: -661.374748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.374748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.374748 (E_RNA) where: Base-Base interactions energy: -443.126 where: short stacking energy: -204.719 Base-Backbone interact. energy: -0.758 local terms energy: -217.490618 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -58.467 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: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -562.569949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.569949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.569949 (E_RNA) where: Base-Base interactions energy: -388.894 where: short stacking energy: -160.152 Base-Backbone interact. energy: -0.712 local terms energy: -172.964105 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -39.719 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: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -375.984713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.984713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.984713 (E_RNA) where: Base-Base interactions energy: -242.674 where: short stacking energy: -137.234 Base-Backbone interact. energy: 4.888 local terms energy: -138.198780 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -5.614 tors. eta vs tors. theta energy: -20.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -405.429068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.429068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.429068 (E_RNA) where: Base-Base interactions energy: -250.970 where: short stacking energy: -94.408 Base-Backbone interact. energy: -2.524 local terms energy: -151.935051 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -17.921 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: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -217.511322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.511322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.511322 (E_RNA) where: Base-Base interactions energy: -77.373 where: short stacking energy: -48.912 Base-Backbone interact. energy: 0.200 local terms energy: -140.338852 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: 6.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -195.865006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.865006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.865006 (E_RNA) where: Base-Base interactions energy: -73.093 where: short stacking energy: -57.688 Base-Backbone interact. energy: -0.998 local terms energy: -121.773257 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: 10.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -773.509746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.509746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.509746 (E_RNA) where: Base-Base interactions energy: -538.932 where: short stacking energy: -225.422 Base-Backbone interact. energy: -0.775 local terms energy: -233.803307 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -32.093 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: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -777.845033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.845033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.845033 (E_RNA) where: Base-Base interactions energy: -534.396 where: short stacking energy: -204.830 Base-Backbone interact. energy: -0.695 local terms energy: -242.753984 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -52.703 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -37.975 tors. eta vs tors. theta energy: -57.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -745.024611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.024611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.024611 (E_RNA) where: Base-Base interactions energy: -518.909 where: short stacking energy: -208.714 Base-Backbone interact. energy: -0.443 local terms energy: -225.673136 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -58.536 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: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -693.895449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.895449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.895449 (E_RNA) where: Base-Base interactions energy: -474.084 where: short stacking energy: -217.939 Base-Backbone interact. energy: -2.829 local terms energy: -216.981927 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -59.003 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: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -666.393861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.393861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.393861 (E_RNA) where: Base-Base interactions energy: -431.575 where: short stacking energy: -224.191 Base-Backbone interact. energy: -0.230 local terms energy: -234.589617 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -35.592 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: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -610.611539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.611539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.611539 (E_RNA) where: Base-Base interactions energy: -417.034 where: short stacking energy: -162.329 Base-Backbone interact. energy: 2.734 local terms energy: -196.312217 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -447.296359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.296359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.296359 (E_RNA) where: Base-Base interactions energy: -277.924 where: short stacking energy: -145.076 Base-Backbone interact. energy: -0.326 local terms energy: -169.046996 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -32.536 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: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -346.157264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.157264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.157264 (E_RNA) where: Base-Base interactions energy: -190.322 where: short stacking energy: -93.008 Base-Backbone interact. energy: -0.941 local terms energy: -154.895011 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -13.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -213.587899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.587899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.587899 (E_RNA) where: Base-Base interactions energy: -89.193 where: short stacking energy: -72.262 Base-Backbone interact. energy: 0.677 local terms energy: -125.070965 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -20.450 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: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -262.236046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.236046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.236046 (E_RNA) where: Base-Base interactions energy: -130.740 where: short stacking energy: -67.810 Base-Backbone interact. energy: -1.135 local terms energy: -130.360590 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -26.142 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: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -761.491902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.491902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.491902 (E_RNA) where: Base-Base interactions energy: -521.907 where: short stacking energy: -216.994 Base-Backbone interact. energy: -0.595 local terms energy: -238.989779 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -61.191 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: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -772.174650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.174650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.174650 (E_RNA) where: Base-Base interactions energy: -556.878 where: short stacking energy: -218.191 Base-Backbone interact. energy: -2.609 local terms energy: -212.687843 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -27.029 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: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -741.327924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.327924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.327924 (E_RNA) where: Base-Base interactions energy: -503.741 where: short stacking energy: -205.951 Base-Backbone interact. energy: -0.672 local terms energy: -236.914678 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -50.009 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -59.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -657.216248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.216248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.216248 (E_RNA) where: Base-Base interactions energy: -447.916 where: short stacking energy: -205.087 Base-Backbone interact. energy: -0.022 local terms energy: -209.277949 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -55.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -648.293768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.293768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.293768 (E_RNA) where: Base-Base interactions energy: -427.657 where: short stacking energy: -175.559 Base-Backbone interact. energy: -0.822 local terms energy: -219.815352 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -585.696495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.696495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.696495 (E_RNA) where: Base-Base interactions energy: -387.692 where: short stacking energy: -161.413 Base-Backbone interact. energy: -2.419 local terms energy: -195.585550 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -434.956864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.956864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.956864 (E_RNA) where: Base-Base interactions energy: -257.853 where: short stacking energy: -124.709 Base-Backbone interact. energy: 0.069 local terms energy: -177.173284 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -30.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -411.968434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.968434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.968434 (E_RNA) where: Base-Base interactions energy: -243.857 where: short stacking energy: -120.621 Base-Backbone interact. energy: 1.281 local terms energy: -169.391900 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -12.507 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: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -207.917223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.917223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.917223 (E_RNA) where: Base-Base interactions energy: -78.011 where: short stacking energy: -65.815 Base-Backbone interact. energy: -1.456 local terms energy: -128.450452 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -191.882348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.882348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.882348 (E_RNA) where: Base-Base interactions energy: -76.143 where: short stacking energy: -44.786 Base-Backbone interact. energy: -2.750 local terms energy: -112.988832 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: 9.269 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: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -799.909043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.909043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.909043 (E_RNA) where: Base-Base interactions energy: -576.798 where: short stacking energy: -225.660 Base-Backbone interact. energy: -1.486 local terms energy: -221.625611 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -63.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -735.183911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.183911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.183911 (E_RNA) where: Base-Base interactions energy: -512.372 where: short stacking energy: -215.910 Base-Backbone interact. energy: -1.712 local terms energy: -221.099911 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -62.898 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: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -738.055370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.055370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.055370 (E_RNA) where: Base-Base interactions energy: -500.775 where: short stacking energy: -222.178 Base-Backbone interact. energy: -2.504 local terms energy: -234.776240 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -68.519 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: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -650.258907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.258907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.258907 (E_RNA) where: Base-Base interactions energy: -435.282 where: short stacking energy: -189.772 Base-Backbone interact. energy: -0.743 local terms energy: -214.234742 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -630.353852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.353852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.353852 (E_RNA) where: Base-Base interactions energy: -421.078 where: short stacking energy: -180.574 Base-Backbone interact. energy: -0.926 local terms energy: -208.349440 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -40.475 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: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -565.033700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.033700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.033700 (E_RNA) where: Base-Base interactions energy: -363.594 where: short stacking energy: -153.436 Base-Backbone interact. energy: -0.816 local terms energy: -200.623773 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -35.046 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: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -452.465607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.465607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.465607 (E_RNA) where: Base-Base interactions energy: -277.898 where: short stacking energy: -128.689 Base-Backbone interact. energy: -0.937 local terms energy: -173.630852 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -27.132 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: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -364.150542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.150542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.150542 (E_RNA) where: Base-Base interactions energy: -218.314 where: short stacking energy: -110.998 Base-Backbone interact. energy: -1.367 local terms energy: -144.468881 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -12.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -206.555462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.555462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.555462 (E_RNA) where: Base-Base interactions energy: -92.553 where: short stacking energy: -58.786 Base-Backbone interact. energy: -0.285 local terms energy: -113.717293 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: 4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -205.635753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.635753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.635753 (E_RNA) where: Base-Base interactions energy: -83.707 where: short stacking energy: -69.206 Base-Backbone interact. energy: -0.577 local terms energy: -121.352087 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -30.961 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: 355 Temperature: 0.900000 Total energy: -794.866261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.866261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.866261 (E_RNA) where: Base-Base interactions energy: -565.808 where: short stacking energy: -221.930 Base-Backbone interact. energy: -0.316 local terms energy: -228.741603 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -53.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -758.921447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.921447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.921447 (E_RNA) where: Base-Base interactions energy: -528.116 where: short stacking energy: -210.619 Base-Backbone interact. energy: -0.332 local terms energy: -230.474400 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -31.999 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: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -722.030702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.030702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.030702 (E_RNA) where: Base-Base interactions energy: -505.765 where: short stacking energy: -220.230 Base-Backbone interact. energy: -1.491 local terms energy: -214.774465 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -57.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -638.793789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.793789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.793789 (E_RNA) where: Base-Base interactions energy: -433.102 where: short stacking energy: -194.933 Base-Backbone interact. energy: -1.086 local terms energy: -204.605459 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -50.889 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: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -634.235176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.235176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.235176 (E_RNA) where: Base-Base interactions energy: -431.814 where: short stacking energy: -194.191 Base-Backbone interact. energy: -1.065 local terms energy: -201.356136 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -41.893 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: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -574.477608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.477608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.477608 (E_RNA) where: Base-Base interactions energy: -387.540 where: short stacking energy: -177.778 Base-Backbone interact. energy: -0.492 local terms energy: -186.445865 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -36.469 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: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -416.115418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.115418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.115418 (E_RNA) where: Base-Base interactions energy: -265.298 where: short stacking energy: -117.494 Base-Backbone interact. energy: 0.815 local terms energy: -151.632898 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -19.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -349.779132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.779132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.779132 (E_RNA) where: Base-Base interactions energy: -197.959 where: short stacking energy: -114.679 Base-Backbone interact. energy: -0.825 local terms energy: -150.994827 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -6.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -260.413662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.413662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.413662 (E_RNA) where: Base-Base interactions energy: -126.264 where: short stacking energy: -71.487 Base-Backbone interact. energy: -0.170 local terms energy: -133.979151 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -8.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -208.370741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.370741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.370741 (E_RNA) where: Base-Base interactions energy: -82.125 where: short stacking energy: -44.921 Base-Backbone interact. energy: -1.011 local terms energy: -125.234401 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: 6.434 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: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -765.066323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.066323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.066323 (E_RNA) where: Base-Base interactions energy: -535.304 where: short stacking energy: -217.100 Base-Backbone interact. energy: -0.792 local terms energy: -228.970515 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -61.397 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: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -790.161035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.161035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.161035 (E_RNA) where: Base-Base interactions energy: -551.670 where: short stacking energy: -232.089 Base-Backbone interact. energy: -1.058 local terms energy: -237.433097 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -61.752 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: 356 Temperature: 1.000000 Total energy: -745.233732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.233732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.233732 (E_RNA) where: Base-Base interactions energy: -505.682 where: short stacking energy: -219.009 Base-Backbone interact. energy: -0.179 local terms energy: -239.372233 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -64.232 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: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -663.335468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.335468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.335468 (E_RNA) where: Base-Base interactions energy: -445.988 where: short stacking energy: -204.658 Base-Backbone interact. energy: -0.975 local terms energy: -216.372862 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -54.249 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: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -607.759697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.759697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.759697 (E_RNA) where: Base-Base interactions energy: -404.598 where: short stacking energy: -159.140 Base-Backbone interact. energy: -0.268 local terms energy: -202.893848 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -42.263 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: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -600.838465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.838465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.838465 (E_RNA) where: Base-Base interactions energy: -403.295 where: short stacking energy: -176.705 Base-Backbone interact. energy: -1.544 local terms energy: -195.999125 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -487.586133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.586133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.586133 (E_RNA) where: Base-Base interactions energy: -305.488 where: short stacking energy: -142.221 Base-Backbone interact. energy: 1.476 local terms energy: -183.574136 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -291.535140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.535140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.535140 (E_RNA) where: Base-Base interactions energy: -149.660 where: short stacking energy: -88.207 Base-Backbone interact. energy: -1.267 local terms energy: -140.608514 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -4.265 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: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -279.906537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.906537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.906537 (E_RNA) where: Base-Base interactions energy: -118.273 where: short stacking energy: -77.850 Base-Backbone interact. energy: -0.663 local terms energy: -160.969877 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -8.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -187.047380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.047380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.047380 (E_RNA) where: Base-Base interactions energy: -76.257 where: short stacking energy: -60.522 Base-Backbone interact. energy: -0.839 local terms energy: -109.951254 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: 6.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -763.063672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.063672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.063672 (E_RNA) where: Base-Base interactions energy: -518.518 where: short stacking energy: -218.478 Base-Backbone interact. energy: -1.369 local terms energy: -243.176431 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -64.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -775.573212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.573212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.573212 (E_RNA) where: Base-Base interactions energy: -540.969 where: short stacking energy: -227.100 Base-Backbone interact. energy: -0.854 local terms energy: -233.749508 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -62.592 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: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -744.278011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.278011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.278011 (E_RNA) where: Base-Base interactions energy: -510.846 where: short stacking energy: -215.167 Base-Backbone interact. energy: -1.423 local terms energy: -232.008598 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -64.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -647.613710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.613710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.613710 (E_RNA) where: Base-Base interactions energy: -423.708 where: short stacking energy: -186.465 Base-Backbone interact. energy: -2.105 local terms energy: -221.801153 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -42.283 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: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -661.462741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.462741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.462741 (E_RNA) where: Base-Base interactions energy: -439.425 where: short stacking energy: -208.817 Base-Backbone interact. energy: -1.767 local terms energy: -220.270878 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -54.937 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: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -568.259286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.259286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.259286 (E_RNA) where: Base-Base interactions energy: -385.732 where: short stacking energy: -152.075 Base-Backbone interact. energy: -0.313 local terms energy: -182.214103 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -40.028 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: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -473.236656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.236656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.236656 (E_RNA) where: Base-Base interactions energy: -304.106 where: short stacking energy: -132.764 Base-Backbone interact. energy: -0.838 local terms energy: -168.292376 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -20.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -307.410952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.410952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.410952 (E_RNA) where: Base-Base interactions energy: -163.507 where: short stacking energy: -79.397 Base-Backbone interact. energy: 0.137 local terms energy: -144.040769 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -22.400 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: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -267.383071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.383071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.383071 (E_RNA) where: Base-Base interactions energy: -128.895 where: short stacking energy: -86.104 Base-Backbone interact. energy: -1.451 local terms energy: -137.037733 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -28.363 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: 357 Temperature: 1.350000 Total energy: -206.127553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.127553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.127553 (E_RNA) where: Base-Base interactions energy: -69.304 where: short stacking energy: -54.994 Base-Backbone interact. energy: -1.122 local terms energy: -135.701885 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -20.862 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: 358 Temperature: 0.900000 Total energy: -792.015770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.015770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.015770 (E_RNA) where: Base-Base interactions energy: -548.310 where: short stacking energy: -220.939 Base-Backbone interact. energy: -1.410 local terms energy: -242.294974 where: bonds (distance) C4'-P energy: -52.181 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -61.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -741.448654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.448654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.448654 (E_RNA) where: Base-Base interactions energy: -510.288 where: short stacking energy: -219.787 Base-Backbone interact. energy: -1.341 local terms energy: -229.819784 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -61.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -736.978724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.978724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.978724 (E_RNA) where: Base-Base interactions energy: -498.844 where: short stacking energy: -223.770 Base-Backbone interact. energy: 0.035 local terms energy: -238.170605 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -68.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -658.798976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.798976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.798976 (E_RNA) where: Base-Base interactions energy: -449.072 where: short stacking energy: -175.344 Base-Backbone interact. energy: -1.225 local terms energy: -208.502205 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -41.708 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: 358 Temperature: 1.100000 Total energy: -664.135419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.135419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.135419 (E_RNA) where: Base-Base interactions energy: -438.012 where: short stacking energy: -205.709 Base-Backbone interact. energy: -0.282 local terms energy: -225.840729 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -29.961 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: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -556.028383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.028383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.028383 (E_RNA) where: Base-Base interactions energy: -368.788 where: short stacking energy: -148.139 Base-Backbone interact. energy: 0.268 local terms energy: -187.508337 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -33.125 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: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -437.638305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.638305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.638305 (E_RNA) where: Base-Base interactions energy: -286.351 where: short stacking energy: -137.435 Base-Backbone interact. energy: -1.059 local terms energy: -150.227432 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -21.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -373.034104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.034104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.034104 (E_RNA) where: Base-Base interactions energy: -221.425 where: short stacking energy: -106.254 Base-Backbone interact. energy: 0.474 local terms energy: -152.083272 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -23.002 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: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -266.063830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.063830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.063830 (E_RNA) where: Base-Base interactions energy: -126.768 where: short stacking energy: -78.521 Base-Backbone interact. energy: -0.021 local terms energy: -139.274753 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -235.471071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.471071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.471071 (E_RNA) where: Base-Base interactions energy: -122.585 where: short stacking energy: -90.076 Base-Backbone interact. energy: -2.870 local terms energy: -110.016037 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: 1.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -782.330969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.330969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.330969 (E_RNA) where: Base-Base interactions energy: -557.810 where: short stacking energy: -229.017 Base-Backbone interact. energy: -0.569 local terms energy: -223.951560 where: bonds (distance) C4'-P energy: -46.123 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -57.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -757.837052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.837052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.837052 (E_RNA) where: Base-Base interactions energy: -511.692 where: short stacking energy: -222.366 Base-Backbone interact. energy: -1.116 local terms energy: -245.028533 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -54.231 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -61.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -718.848937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.848937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.848937 (E_RNA) where: Base-Base interactions energy: -488.961 where: short stacking energy: -214.709 Base-Backbone interact. energy: -0.513 local terms energy: -229.374678 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -66.373 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: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -662.415230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.415230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.415230 (E_RNA) where: Base-Base interactions energy: -450.365 where: short stacking energy: -201.801 Base-Backbone interact. energy: -0.467 local terms energy: -211.583597 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -58.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -618.661338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.661338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.661338 (E_RNA) where: Base-Base interactions energy: -404.094 where: short stacking energy: -172.530 Base-Backbone interact. energy: -2.368 local terms energy: -212.200027 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -42.528 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: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -564.136574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.136574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.136574 (E_RNA) where: Base-Base interactions energy: -372.973 where: short stacking energy: -179.510 Base-Backbone interact. energy: -1.536 local terms energy: -189.626934 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -38.854 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: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -451.935982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.935982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.935982 (E_RNA) where: Base-Base interactions energy: -284.607 where: short stacking energy: -132.248 Base-Backbone interact. energy: -0.513 local terms energy: -166.816074 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -28.469 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: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -331.168033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.168033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.168033 (E_RNA) where: Base-Base interactions energy: -169.483 where: short stacking energy: -104.136 Base-Backbone interact. energy: -1.368 local terms energy: -160.316477 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -19.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -265.832508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.832508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.832508 (E_RNA) where: Base-Base interactions energy: -131.070 where: short stacking energy: -75.458 Base-Backbone interact. energy: 0.149 local terms energy: -134.911428 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -1.017 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: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -246.809026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.809026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.809026 (E_RNA) where: Base-Base interactions energy: -103.469 where: short stacking energy: -59.456 Base-Backbone interact. energy: -1.047 local terms energy: -142.293223 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -15.830 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: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -782.962787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.962787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.962787 (E_RNA) where: Base-Base interactions energy: -555.524 where: short stacking energy: -226.077 Base-Backbone interact. energy: -1.514 local terms energy: -225.924646 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -57.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -739.839961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.839961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.839961 (E_RNA) where: Base-Base interactions energy: -522.307 where: short stacking energy: -212.415 Base-Backbone interact. energy: -0.994 local terms energy: -216.539038 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -45.811 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -53.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -745.349772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.349772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.349772 (E_RNA) where: Base-Base interactions energy: -515.907 where: short stacking energy: -215.009 Base-Backbone interact. energy: -2.052 local terms energy: -227.390764 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -66.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -681.195107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.195107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.195107 (E_RNA) where: Base-Base interactions energy: -468.093 where: short stacking energy: -205.347 Base-Backbone interact. energy: 0.816 local terms energy: -213.918154 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -61.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -636.890890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.890890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.890890 (E_RNA) where: Base-Base interactions energy: -436.097 where: short stacking energy: -192.475 Base-Backbone interact. energy: -0.575 local terms energy: -200.218705 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -20.075 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: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -569.650644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.650644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.650644 (E_RNA) where: Base-Base interactions energy: -391.362 where: short stacking energy: -173.159 Base-Backbone interact. energy: 0.280 local terms energy: -178.568009 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -436.710334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.710334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.710334 (E_RNA) where: Base-Base interactions energy: -301.216 where: short stacking energy: -131.261 Base-Backbone interact. energy: 0.729 local terms energy: -136.223575 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -15.488 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: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -323.556542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.556542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.556542 (E_RNA) where: Base-Base interactions energy: -167.561 where: short stacking energy: -118.482 Base-Backbone interact. energy: -0.266 local terms energy: -155.730388 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -16.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -280.825619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.825619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.825619 (E_RNA) where: Base-Base interactions energy: -146.659 where: short stacking energy: -93.024 Base-Backbone interact. energy: -0.512 local terms energy: -133.654708 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -15.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -203.148193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.148193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.148193 (E_RNA) where: Base-Base interactions energy: -77.388 where: short stacking energy: -61.740 Base-Backbone interact. energy: -0.377 local terms energy: -125.382881 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: 7.719 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: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -792.823395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.823395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.823395 (E_RNA) where: Base-Base interactions energy: -570.413 where: short stacking energy: -228.555 Base-Backbone interact. energy: -1.808 local terms energy: -220.602635 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -58.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -743.661240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.661240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.661240 (E_RNA) where: Base-Base interactions energy: -510.877 where: short stacking energy: -207.723 Base-Backbone interact. energy: -0.294 local terms energy: -232.489280 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -58.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -752.457095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.457095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.457095 (E_RNA) where: Base-Base interactions energy: -525.488 where: short stacking energy: -220.823 Base-Backbone interact. energy: -1.607 local terms energy: -225.362208 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -65.130 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: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -678.209048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.209048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.209048 (E_RNA) where: Base-Base interactions energy: -448.828 where: short stacking energy: -210.550 Base-Backbone interact. energy: -1.049 local terms energy: -228.331855 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -63.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -632.400884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.400884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.400884 (E_RNA) where: Base-Base interactions energy: -436.773 where: short stacking energy: -181.482 Base-Backbone interact. energy: 0.278 local terms energy: -195.905989 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -584.009873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.009873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.009873 (E_RNA) where: Base-Base interactions energy: -366.357 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.829 local terms energy: -216.823783 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -459.019081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.019081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.019081 (E_RNA) where: Base-Base interactions energy: -292.888 where: short stacking energy: -130.680 Base-Backbone interact. energy: -1.479 local terms energy: -164.652504 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -28.993 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: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -290.656555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.656555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.656555 (E_RNA) where: Base-Base interactions energy: -148.209 where: short stacking energy: -103.208 Base-Backbone interact. energy: -1.112 local terms energy: -141.335206 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -3.887 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: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -292.799165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.799165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.799165 (E_RNA) where: Base-Base interactions energy: -170.451 where: short stacking energy: -88.028 Base-Backbone interact. energy: 0.550 local terms energy: -122.897570 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -1.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -213.367902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.367902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.367902 (E_RNA) where: Base-Base interactions energy: -77.810 where: short stacking energy: -72.503 Base-Backbone interact. energy: 1.394 local terms energy: -136.951822 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -3.153 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: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -806.428147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.428147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.428147 (E_RNA) where: Base-Base interactions energy: -563.897 where: short stacking energy: -222.898 Base-Backbone interact. energy: -1.089 local terms energy: -241.442285 where: bonds (distance) C4'-P energy: -51.770 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -60.588 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: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -749.448096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.448096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.448096 (E_RNA) where: Base-Base interactions energy: -518.797 where: short stacking energy: -219.769 Base-Backbone interact. energy: -1.436 local terms energy: -229.214982 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -29.852 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: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -749.141604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.141604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.141604 (E_RNA) where: Base-Base interactions energy: -511.091 where: short stacking energy: -218.065 Base-Backbone interact. energy: -0.456 local terms energy: -237.595224 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -39.101 tors. eta vs tors. theta energy: -61.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -672.845625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.845625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.845625 (E_RNA) where: Base-Base interactions energy: -449.530 where: short stacking energy: -204.891 Base-Backbone interact. energy: -0.818 local terms energy: -222.498156 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -57.780 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: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -616.016473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.016473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.016473 (E_RNA) where: Base-Base interactions energy: -409.543 where: short stacking energy: -169.473 Base-Backbone interact. energy: 0.918 local terms energy: -207.391569 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -47.928 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -595.990019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.990019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.990019 (E_RNA) where: Base-Base interactions energy: -404.093 where: short stacking energy: -155.617 Base-Backbone interact. energy: -0.583 local terms energy: -191.313961 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -38.508 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: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -469.933901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.933901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.933901 (E_RNA) where: Base-Base interactions energy: -307.207 where: short stacking energy: -138.076 Base-Backbone interact. energy: -0.309 local terms energy: -162.417708 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -40.733 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -24.557 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: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -283.303148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.303148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.303148 (E_RNA) where: Base-Base interactions energy: -137.194 where: short stacking energy: -104.965 Base-Backbone interact. energy: -0.517 local terms energy: -145.592274 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -8.372 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: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -228.116130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.116130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.116130 (E_RNA) where: Base-Base interactions energy: -100.630 where: short stacking energy: -74.177 Base-Backbone interact. energy: -1.029 local terms energy: -126.456657 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -3.380 tors. eta vs tors. theta energy: -5.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -283.689855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.689855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.689855 (E_RNA) where: Base-Base interactions energy: -143.541 where: short stacking energy: -64.129 Base-Backbone interact. energy: -0.994 local terms energy: -139.155305 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -4.831 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: 363 Temperature: 0.900000 Total energy: -803.147907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.147907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.147907 (E_RNA) where: Base-Base interactions energy: -571.437 where: short stacking energy: -239.588 Base-Backbone interact. energy: -1.285 local terms energy: -230.426368 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -61.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -758.901816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.901816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.901816 (E_RNA) where: Base-Base interactions energy: -521.635 where: short stacking energy: -210.514 Base-Backbone interact. energy: -0.511 local terms energy: -236.756123 where: bonds (distance) C4'-P energy: -52.928 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -61.168 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: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -724.343261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.343261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.343261 (E_RNA) where: Base-Base interactions energy: -486.398 where: short stacking energy: -209.500 Base-Backbone interact. energy: -2.850 local terms energy: -235.095499 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -65.561 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: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -655.770373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.770373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.770373 (E_RNA) where: Base-Base interactions energy: -436.803 where: short stacking energy: -196.317 Base-Backbone interact. energy: -0.071 local terms energy: -218.896480 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -62.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -607.742903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.742903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.742903 (E_RNA) where: Base-Base interactions energy: -397.210 where: short stacking energy: -184.963 Base-Backbone interact. energy: -1.245 local terms energy: -209.287892 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -53.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -592.698703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.698703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.698703 (E_RNA) where: Base-Base interactions energy: -406.437 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.334 local terms energy: -185.927237 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -36.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -478.951943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.951943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.951943 (E_RNA) where: Base-Base interactions energy: -298.870 where: short stacking energy: -151.344 Base-Backbone interact. energy: 0.141 local terms energy: -180.222962 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -39.832 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: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -326.754520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.754520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.754520 (E_RNA) where: Base-Base interactions energy: -161.169 where: short stacking energy: -97.851 Base-Backbone interact. energy: -2.862 local terms energy: -162.723264 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -52.158 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -6.835 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: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -201.357267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.357267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.357267 (E_RNA) where: Base-Base interactions energy: -67.582 where: short stacking energy: -62.918 Base-Backbone interact. energy: -1.039 local terms energy: -132.736130 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: 0.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -297.150361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.150361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.150361 (E_RNA) where: Base-Base interactions energy: -158.019 where: short stacking energy: -73.962 Base-Backbone interact. energy: -1.387 local terms energy: -137.744731 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: 5.018 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: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -768.265027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.265027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.265027 (E_RNA) where: Base-Base interactions energy: -540.024 where: short stacking energy: -225.740 Base-Backbone interact. energy: -0.891 local terms energy: -227.350304 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -65.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -781.931090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.931090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.931090 (E_RNA) where: Base-Base interactions energy: -552.212 where: short stacking energy: -221.477 Base-Backbone interact. energy: -0.737 local terms energy: -228.982694 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -64.475 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: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -736.831267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.831267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.831267 (E_RNA) where: Base-Base interactions energy: -498.571 where: short stacking energy: -217.865 Base-Backbone interact. energy: 1.495 local terms energy: -239.755166 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -51.168 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -68.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -662.040976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.040976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.040976 (E_RNA) where: Base-Base interactions energy: -444.160 where: short stacking energy: -220.006 Base-Backbone interact. energy: -1.335 local terms energy: -216.546303 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -62.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -614.891324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.891324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.891324 (E_RNA) where: Base-Base interactions energy: -411.446 where: short stacking energy: -166.190 Base-Backbone interact. energy: -1.431 local terms energy: -202.014465 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -44.737 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: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -568.587541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.587541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.587541 (E_RNA) where: Base-Base interactions energy: -382.072 where: short stacking energy: -149.050 Base-Backbone interact. energy: -0.957 local terms energy: -185.558236 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -484.618260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.618260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.618260 (E_RNA) where: Base-Base interactions energy: -310.453 where: short stacking energy: -138.013 Base-Backbone interact. energy: -0.815 local terms energy: -173.349788 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -312.059074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.059074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.059074 (E_RNA) where: Base-Base interactions energy: -172.336 where: short stacking energy: -82.981 Base-Backbone interact. energy: -2.047 local terms energy: -137.676588 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -14.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -264.507844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.507844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.507844 (E_RNA) where: Base-Base interactions energy: -122.887 where: short stacking energy: -71.572 Base-Backbone interact. energy: 1.922 local terms energy: -143.542820 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -14.072 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: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -197.663734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.663734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.663734 (E_RNA) where: Base-Base interactions energy: -64.960 where: short stacking energy: -55.278 Base-Backbone interact. energy: -0.221 local terms energy: -132.482010 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -0.680 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: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -791.125131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.125131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.125131 (E_RNA) where: Base-Base interactions energy: -552.633 where: short stacking energy: -224.581 Base-Backbone interact. energy: -0.071 local terms energy: -238.421527 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -55.761 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -67.716 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: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -738.493151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.493151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.493151 (E_RNA) where: Base-Base interactions energy: -526.525 where: short stacking energy: -225.802 Base-Backbone interact. energy: 1.630 local terms energy: -213.598416 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -61.014 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: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -755.401266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.401266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.401266 (E_RNA) where: Base-Base interactions energy: -529.301 where: short stacking energy: -225.994 Base-Backbone interact. energy: 0.753 local terms energy: -226.853035 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -49.526 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -64.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -657.649093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.649093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.649093 (E_RNA) where: Base-Base interactions energy: -450.247 where: short stacking energy: -205.287 Base-Backbone interact. energy: -0.591 local terms energy: -206.811090 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -55.197 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: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -590.181602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.181602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.181602 (E_RNA) where: Base-Base interactions energy: -398.262 where: short stacking energy: -177.096 Base-Backbone interact. energy: 0.061 local terms energy: -191.980975 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -41.161 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: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -595.010445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.010445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.010445 (E_RNA) where: Base-Base interactions energy: -395.619 where: short stacking energy: -165.187 Base-Backbone interact. energy: 0.530 local terms energy: -199.921462 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -34.252 tors. eta vs tors. theta energy: -36.147 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: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -474.050327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.050327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.050327 (E_RNA) where: Base-Base interactions energy: -287.872 where: short stacking energy: -121.298 Base-Backbone interact. energy: -1.674 local terms energy: -184.504637 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -24.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -332.160131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.160131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.160131 (E_RNA) where: Base-Base interactions energy: -169.573 where: short stacking energy: -115.630 Base-Backbone interact. energy: -1.527 local terms energy: -161.060274 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -25.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -233.340884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.340884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.340884 (E_RNA) where: Base-Base interactions energy: -99.931 where: short stacking energy: -75.462 Base-Backbone interact. energy: 1.044 local terms energy: -134.453065 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -13.465 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: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -214.376108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.376108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.376108 (E_RNA) where: Base-Base interactions energy: -85.701 where: short stacking energy: -56.722 Base-Backbone interact. energy: 1.791 local terms energy: -130.466582 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: 0.200 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: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -783.305316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.305316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.305316 (E_RNA) where: Base-Base interactions energy: -534.580 where: short stacking energy: -214.419 Base-Backbone interact. energy: -1.788 local terms energy: -246.937859 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -54.791 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -64.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -731.120263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.120263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.120263 (E_RNA) where: Base-Base interactions energy: -493.425 where: short stacking energy: -218.724 Base-Backbone interact. energy: -1.294 local terms energy: -236.401783 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -66.512 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: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -752.733335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.733335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.733335 (E_RNA) where: Base-Base interactions energy: -525.958 where: short stacking energy: -204.468 Base-Backbone interact. energy: 1.071 local terms energy: -227.847079 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -51.969 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -58.351 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: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -673.735322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.735322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.735322 (E_RNA) where: Base-Base interactions energy: -452.921 where: short stacking energy: -194.196 Base-Backbone interact. energy: -1.357 local terms energy: -219.457197 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -59.648 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: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -601.684465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.684465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.684465 (E_RNA) where: Base-Base interactions energy: -396.518 where: short stacking energy: -183.048 Base-Backbone interact. energy: -1.443 local terms energy: -203.722679 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -44.012 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: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -553.404643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.404643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.404643 (E_RNA) where: Base-Base interactions energy: -363.870 where: short stacking energy: -144.892 Base-Backbone interact. energy: -0.654 local terms energy: -188.880669 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -412.563286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.563286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.563286 (E_RNA) where: Base-Base interactions energy: -235.796 where: short stacking energy: -114.892 Base-Backbone interact. energy: -0.300 local terms energy: -176.467937 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -304.491109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.491109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.491109 (E_RNA) where: Base-Base interactions energy: -151.153 where: short stacking energy: -107.796 Base-Backbone interact. energy: -0.535 local terms energy: -152.803937 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -7.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -203.697721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.697721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.697721 (E_RNA) where: Base-Base interactions energy: -65.014 where: short stacking energy: -51.914 Base-Backbone interact. energy: -0.399 local terms energy: -138.284779 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: 0.362 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: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -243.573389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.573389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.573389 (E_RNA) where: Base-Base interactions energy: -109.113 where: short stacking energy: -62.182 Base-Backbone interact. energy: 1.692 local terms energy: -136.152168 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: 3.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -785.947862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.947862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.947862 (E_RNA) where: Base-Base interactions energy: -535.670 where: short stacking energy: -227.857 Base-Backbone interact. energy: -2.782 local terms energy: -247.495559 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -41.833 tors. eta vs tors. theta energy: -67.517 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: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -762.448156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.448156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.448156 (E_RNA) where: Base-Base interactions energy: -513.324 where: short stacking energy: -224.725 Base-Backbone interact. energy: -0.141 local terms energy: -248.983449 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -70.742 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: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -769.572348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.572348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.572348 (E_RNA) where: Base-Base interactions energy: -538.266 where: short stacking energy: -216.889 Base-Backbone interact. energy: -0.871 local terms energy: -230.435343 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -64.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -692.115799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.115799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.115799 (E_RNA) where: Base-Base interactions energy: -465.555 where: short stacking energy: -209.341 Base-Backbone interact. energy: -0.303 local terms energy: -226.258342 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -74.503 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: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -575.000136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.000136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.000136 (E_RNA) where: Base-Base interactions energy: -379.282 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.648 local terms energy: -195.069975 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -43.222 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: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -578.257561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.257561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.257561 (E_RNA) where: Base-Base interactions energy: -384.566 where: short stacking energy: -177.797 Base-Backbone interact. energy: -0.683 local terms energy: -193.007978 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -46.142 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: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -503.653467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.653467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.653467 (E_RNA) where: Base-Base interactions energy: -322.794 where: short stacking energy: -167.101 Base-Backbone interact. energy: 1.404 local terms energy: -182.264015 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -304.796762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.796762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.796762 (E_RNA) where: Base-Base interactions energy: -176.329 where: short stacking energy: -88.931 Base-Backbone interact. energy: 7.066 local terms energy: -135.533691 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -11.169 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: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -208.143988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.143988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.143988 (E_RNA) where: Base-Base interactions energy: -74.398 where: short stacking energy: -63.880 Base-Backbone interact. energy: -1.311 local terms energy: -132.434761 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: 5.822 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: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -213.811716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.811716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.811716 (E_RNA) where: Base-Base interactions energy: -95.261 where: short stacking energy: -62.906 Base-Backbone interact. energy: -1.988 local terms energy: -116.562348 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: 12.648 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: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -765.771058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.771058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.771058 (E_RNA) where: Base-Base interactions energy: -522.872 where: short stacking energy: -235.668 Base-Backbone interact. energy: -1.064 local terms energy: -241.835702 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -71.976 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: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -770.243586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.243586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.243586 (E_RNA) where: Base-Base interactions energy: -532.249 where: short stacking energy: -223.440 Base-Backbone interact. energy: -0.424 local terms energy: -237.570341 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -54.492 flat angles P-C4'-P energy: -30.664 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: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -750.807939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.807939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.807939 (E_RNA) where: Base-Base interactions energy: -525.849 where: short stacking energy: -211.671 Base-Backbone interact. energy: -1.030 local terms energy: -223.928140 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -67.331 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: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -701.742155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.742155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.742155 (E_RNA) where: Base-Base interactions energy: -465.933 where: short stacking energy: -213.206 Base-Backbone interact. energy: -0.306 local terms energy: -235.502889 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -49.054 flat angles P-C4'-P energy: -29.772 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: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -596.498408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.498408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.498408 (E_RNA) where: Base-Base interactions energy: -401.154 where: short stacking energy: -167.568 Base-Backbone interact. energy: -2.958 local terms energy: -192.386876 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -44.203 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: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -549.146999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.146999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.146999 (E_RNA) where: Base-Base interactions energy: -378.764 where: short stacking energy: -161.788 Base-Backbone interact. energy: -1.634 local terms energy: -168.748665 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -38.560 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: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -483.373102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.373102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.373102 (E_RNA) where: Base-Base interactions energy: -300.498 where: short stacking energy: -136.965 Base-Backbone interact. energy: -0.451 local terms energy: -182.423994 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -30.906 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: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -239.868821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.868821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.868821 (E_RNA) where: Base-Base interactions energy: -92.260 where: short stacking energy: -78.027 Base-Backbone interact. energy: -0.725 local terms energy: -146.883661 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -3.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -233.127755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.127755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.127755 (E_RNA) where: Base-Base interactions energy: -79.837 where: short stacking energy: -66.970 Base-Backbone interact. energy: -0.367 local terms energy: -152.923145 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -8.887 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: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -209.782002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.782002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.782002 (E_RNA) where: Base-Base interactions energy: -94.855 where: short stacking energy: -55.917 Base-Backbone interact. energy: 1.438 local terms energy: -116.364829 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: 16.798 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: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -768.861976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.861976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.861976 (E_RNA) where: Base-Base interactions energy: -520.376 where: short stacking energy: -213.827 Base-Backbone interact. energy: -2.492 local terms energy: -245.994555 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -37.582 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: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -755.223391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.223391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.223391 (E_RNA) where: Base-Base interactions energy: -527.820 where: short stacking energy: -209.279 Base-Backbone interact. energy: 0.315 local terms energy: -227.717665 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -64.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -750.306563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.306563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.306563 (E_RNA) where: Base-Base interactions energy: -518.043 where: short stacking energy: -214.471 Base-Backbone interact. energy: -1.379 local terms energy: -230.884237 where: bonds (distance) C4'-P energy: -49.926 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -62.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -690.042077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.042077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.042077 (E_RNA) where: Base-Base interactions energy: -477.082 where: short stacking energy: -210.284 Base-Backbone interact. energy: -0.939 local terms energy: -212.021188 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -59.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -612.823206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.823206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.823206 (E_RNA) where: Base-Base interactions energy: -420.642 where: short stacking energy: -172.314 Base-Backbone interact. energy: -0.862 local terms energy: -191.319354 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -40.670 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: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -545.516090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.516090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.516090 (E_RNA) where: Base-Base interactions energy: -336.223 where: short stacking energy: -177.336 Base-Backbone interact. energy: -2.890 local terms energy: -206.403234 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -49.552 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: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -537.729535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.729535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.729535 (E_RNA) where: Base-Base interactions energy: -352.554 where: short stacking energy: -151.158 Base-Backbone interact. energy: -0.944 local terms energy: -184.231605 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -242.751252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.751252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.751252 (E_RNA) where: Base-Base interactions energy: -107.603 where: short stacking energy: -81.516 Base-Backbone interact. energy: -0.249 local terms energy: -134.899729 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -5.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -207.643534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.643534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.643534 (E_RNA) where: Base-Base interactions energy: -70.782 where: short stacking energy: -60.228 Base-Backbone interact. energy: -1.764 local terms energy: -135.097426 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: 3.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -217.036891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.036891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.036891 (E_RNA) where: Base-Base interactions energy: -88.844 where: short stacking energy: -74.934 Base-Backbone interact. energy: 1.833 local terms energy: -130.025094 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -16.942 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: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -754.510929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.510929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.510929 (E_RNA) where: Base-Base interactions energy: -514.896 where: short stacking energy: -211.443 Base-Backbone interact. energy: -1.856 local terms energy: -237.758441 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -39.466 tors. eta vs tors. theta energy: -66.109 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: 370 Temperature: 0.950000 Total energy: -758.849670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.849670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.849670 (E_RNA) where: Base-Base interactions energy: -541.490 where: short stacking energy: -206.172 Base-Backbone interact. energy: -0.177 local terms energy: -217.183175 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -733.463377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.463377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.463377 (E_RNA) where: Base-Base interactions energy: -510.587 where: short stacking energy: -217.685 Base-Backbone interact. energy: -0.106 local terms energy: -222.770446 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -67.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -698.281434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.281434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.281434 (E_RNA) where: Base-Base interactions energy: -464.510 where: short stacking energy: -215.106 Base-Backbone interact. energy: -0.861 local terms energy: -232.910652 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -52.885 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -65.426 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: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -630.756006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.756006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.756006 (E_RNA) where: Base-Base interactions energy: -425.104 where: short stacking energy: -182.268 Base-Backbone interact. energy: -0.796 local terms energy: -204.856103 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -504.678466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.678466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.678466 (E_RNA) where: Base-Base interactions energy: -335.999 where: short stacking energy: -152.576 Base-Backbone interact. energy: -0.477 local terms energy: -168.202507 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -33.560 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: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -551.005460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.005460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.005460 (E_RNA) where: Base-Base interactions energy: -391.624 where: short stacking energy: -171.929 Base-Backbone interact. energy: 0.796 local terms energy: -160.177679 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -235.005983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.005983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.005983 (E_RNA) where: Base-Base interactions energy: -100.139 where: short stacking energy: -67.756 Base-Backbone interact. energy: -0.466 local terms energy: -134.401191 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -14.996 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: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -303.306097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.306097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.306097 (E_RNA) where: Base-Base interactions energy: -166.734 where: short stacking energy: -87.709 Base-Backbone interact. energy: 3.768 local terms energy: -140.340414 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -9.277 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: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -212.861994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.861994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.861994 (E_RNA) where: Base-Base interactions energy: -88.570 where: short stacking energy: -70.295 Base-Backbone interact. energy: -0.552 local terms energy: -123.739956 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: 0.399 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: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -766.102622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.102622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.102622 (E_RNA) where: Base-Base interactions energy: -527.012 where: short stacking energy: -231.626 Base-Backbone interact. energy: -0.889 local terms energy: -238.201869 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -66.312 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: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -771.857183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.857183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.857183 (E_RNA) where: Base-Base interactions energy: -540.106 where: short stacking energy: -218.575 Base-Backbone interact. energy: -0.388 local terms energy: -231.363057 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -65.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -749.153180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.153180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.153180 (E_RNA) where: Base-Base interactions energy: -527.604 where: short stacking energy: -221.704 Base-Backbone interact. energy: -1.513 local terms energy: -220.036180 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -51.656 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: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -700.328675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.328675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.328675 (E_RNA) where: Base-Base interactions energy: -459.913 where: short stacking energy: -209.489 Base-Backbone interact. energy: -0.010 local terms energy: -240.405970 where: bonds (distance) C4'-P energy: -51.853 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -35.215 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: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -595.901858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.901858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.901858 (E_RNA) where: Base-Base interactions energy: -396.586 where: short stacking energy: -165.623 Base-Backbone interact. energy: 1.665 local terms energy: -200.980855 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -583.187163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.187163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.187163 (E_RNA) where: Base-Base interactions energy: -382.848 where: short stacking energy: -172.663 Base-Backbone interact. energy: -0.784 local terms energy: -199.555044 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -514.132514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.132514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.132514 (E_RNA) where: Base-Base interactions energy: -329.769 where: short stacking energy: -152.525 Base-Backbone interact. energy: -0.192 local terms energy: -184.171713 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -30.367 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: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -301.825793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.825793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.825793 (E_RNA) where: Base-Base interactions energy: -162.205 where: short stacking energy: -87.031 Base-Backbone interact. energy: -0.843 local terms energy: -138.777403 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -5.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -210.830332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.830332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.830332 (E_RNA) where: Base-Base interactions energy: -102.129 where: short stacking energy: -73.647 Base-Backbone interact. energy: -1.143 local terms energy: -107.558107 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: 10.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -227.490930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.490930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.490930 (E_RNA) where: Base-Base interactions energy: -105.769 where: short stacking energy: -75.159 Base-Backbone interact. energy: -0.240 local terms energy: -121.481703 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: 1.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -756.843054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.843054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.843054 (E_RNA) where: Base-Base interactions energy: -516.847 where: short stacking energy: -222.884 Base-Backbone interact. energy: -0.748 local terms energy: -239.247266 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -66.876 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: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -741.297322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.297322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.297322 (E_RNA) where: Base-Base interactions energy: -515.276 where: short stacking energy: -223.886 Base-Backbone interact. energy: -0.759 local terms energy: -225.262827 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -65.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -743.594535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.594535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.594535 (E_RNA) where: Base-Base interactions energy: -521.970 where: short stacking energy: -207.301 Base-Backbone interact. energy: -0.650 local terms energy: -220.974588 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -61.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -695.512855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.512855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.512855 (E_RNA) where: Base-Base interactions energy: -471.839 where: short stacking energy: -200.425 Base-Backbone interact. energy: -0.736 local terms energy: -222.937469 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -69.987 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: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -591.388166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.388166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.388166 (E_RNA) where: Base-Base interactions energy: -391.204 where: short stacking energy: -179.144 Base-Backbone interact. energy: 0.485 local terms energy: -200.668994 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -49.335 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: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -603.920206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.920206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.920206 (E_RNA) where: Base-Base interactions energy: -419.880 where: short stacking energy: -174.413 Base-Backbone interact. energy: -1.231 local terms energy: -182.809950 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -445.715565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.715565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.715565 (E_RNA) where: Base-Base interactions energy: -274.370 where: short stacking energy: -116.766 Base-Backbone interact. energy: 0.549 local terms energy: -171.895096 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -258.878585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.878585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.878585 (E_RNA) where: Base-Base interactions energy: -113.514 where: short stacking energy: -69.848 Base-Backbone interact. energy: 1.507 local terms energy: -146.871572 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -1.975 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: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -217.033353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.033353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.033353 (E_RNA) where: Base-Base interactions energy: -99.871 where: short stacking energy: -58.279 Base-Backbone interact. energy: 0.774 local terms energy: -117.935538 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: 8.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -223.237337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.237337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.237337 (E_RNA) where: Base-Base interactions energy: -86.681 where: short stacking energy: -83.732 Base-Backbone interact. energy: -0.622 local terms energy: -135.933828 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -6.457 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: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -774.874259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.874259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.874259 (E_RNA) where: Base-Base interactions energy: -526.042 where: short stacking energy: -239.874 Base-Backbone interact. energy: -0.821 local terms energy: -248.011219 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -54.348 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -68.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -741.846682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.846682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.846682 (E_RNA) where: Base-Base interactions energy: -500.892 where: short stacking energy: -209.701 Base-Backbone interact. energy: -2.291 local terms energy: -238.663233 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -58.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -757.021814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.021814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.021814 (E_RNA) where: Base-Base interactions energy: -532.616 where: short stacking energy: -206.276 Base-Backbone interact. energy: -1.635 local terms energy: -222.770008 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -54.583 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: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -696.667358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.667358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.667358 (E_RNA) where: Base-Base interactions energy: -459.476 where: short stacking energy: -207.882 Base-Backbone interact. energy: -4.079 local terms energy: -233.112023 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -59.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -600.700416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.700416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.700416 (E_RNA) where: Base-Base interactions energy: -395.795 where: short stacking energy: -165.856 Base-Backbone interact. energy: -1.235 local terms energy: -203.670576 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -41.948 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: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -614.733776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.733776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.733776 (E_RNA) where: Base-Base interactions energy: -403.381 where: short stacking energy: -172.832 Base-Backbone interact. energy: -0.820 local terms energy: -210.532798 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -445.768644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.768644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.768644 (E_RNA) where: Base-Base interactions energy: -293.203 where: short stacking energy: -145.007 Base-Backbone interact. energy: -1.104 local terms energy: -151.461205 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -27.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -284.007529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.007529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.007529 (E_RNA) where: Base-Base interactions energy: -127.089 where: short stacking energy: -83.324 Base-Backbone interact. energy: 0.669 local terms energy: -157.587479 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -38.729 tors. eta vs tors. theta energy: -9.095 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: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -226.255900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.255900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.255900 (E_RNA) where: Base-Base interactions energy: -108.926 where: short stacking energy: -76.166 Base-Backbone interact. energy: 2.708 local terms energy: -120.038373 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: 3.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -214.749801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.749801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.749801 (E_RNA) where: Base-Base interactions energy: -90.484 where: short stacking energy: -85.126 Base-Backbone interact. energy: 0.350 local terms energy: -124.615886 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -1.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -768.308309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.308309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.308309 (E_RNA) where: Base-Base interactions energy: -523.735 where: short stacking energy: -223.729 Base-Backbone interact. energy: -2.145 local terms energy: -242.427846 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -72.631 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: 374 Temperature: 0.950000 Total energy: -747.104677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.104677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.104677 (E_RNA) where: Base-Base interactions energy: -524.974 where: short stacking energy: -221.426 Base-Backbone interact. energy: -1.480 local terms energy: -220.650425 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -64.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -771.852747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.852747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.852747 (E_RNA) where: Base-Base interactions energy: -549.899 where: short stacking energy: -229.006 Base-Backbone interact. energy: -1.579 local terms energy: -220.375332 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -60.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -700.286931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.286931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.286931 (E_RNA) where: Base-Base interactions energy: -459.596 where: short stacking energy: -205.693 Base-Backbone interact. energy: -1.366 local terms energy: -239.324916 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -70.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -615.381500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.381500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.381500 (E_RNA) where: Base-Base interactions energy: -421.216 where: short stacking energy: -176.914 Base-Backbone interact. energy: -0.198 local terms energy: -193.967865 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -593.740793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.740793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.740793 (E_RNA) where: Base-Base interactions energy: -391.485 where: short stacking energy: -172.513 Base-Backbone interact. energy: -1.681 local terms energy: -200.574805 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -38.471 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: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -446.629318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.629318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.629318 (E_RNA) where: Base-Base interactions energy: -269.654 where: short stacking energy: -124.712 Base-Backbone interact. energy: -0.047 local terms energy: -176.928718 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -28.342 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: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -289.169605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.169605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.169605 (E_RNA) where: Base-Base interactions energy: -152.643 where: short stacking energy: -90.380 Base-Backbone interact. energy: -0.960 local terms energy: -135.566203 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -11.820 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: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -208.519752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.519752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.519752 (E_RNA) where: Base-Base interactions energy: -79.890 where: short stacking energy: -45.432 Base-Backbone interact. energy: 2.096 local terms energy: -130.725876 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: 12.808 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: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -203.941076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.941076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.941076 (E_RNA) where: Base-Base interactions energy: -66.907 where: short stacking energy: -61.624 Base-Backbone interact. energy: -0.477 local terms energy: -136.556654 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -3.830 tors. eta vs tors. theta energy: -6.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -773.776471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.776471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.776471 (E_RNA) where: Base-Base interactions energy: -515.038 where: short stacking energy: -226.906 Base-Backbone interact. energy: -1.090 local terms energy: -257.649113 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -71.575 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: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -767.073272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.073272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.073272 (E_RNA) where: Base-Base interactions energy: -546.949 where: short stacking energy: -224.506 Base-Backbone interact. energy: 0.822 local terms energy: -220.946421 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -63.800 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: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -745.725573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.725573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.725573 (E_RNA) where: Base-Base interactions energy: -513.332 where: short stacking energy: -214.621 Base-Backbone interact. energy: -1.269 local terms energy: -231.125125 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -62.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -676.898423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.898423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.898423 (E_RNA) where: Base-Base interactions energy: -434.559 where: short stacking energy: -207.586 Base-Backbone interact. energy: -1.058 local terms energy: -241.281431 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -61.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -585.834075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.834075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.834075 (E_RNA) where: Base-Base interactions energy: -398.732 where: short stacking energy: -171.529 Base-Backbone interact. energy: 2.779 local terms energy: -189.881709 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -555.406461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.406461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.406461 (E_RNA) where: Base-Base interactions energy: -368.940 where: short stacking energy: -149.384 Base-Backbone interact. energy: -0.517 local terms energy: -185.949521 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -37.330 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: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -473.807356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.807356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.807356 (E_RNA) where: Base-Base interactions energy: -282.492 where: short stacking energy: -149.429 Base-Backbone interact. energy: -0.401 local terms energy: -190.913636 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -40.492 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: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -264.643080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.643080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.643080 (E_RNA) where: Base-Base interactions energy: -110.026 where: short stacking energy: -81.480 Base-Backbone interact. energy: -0.948 local terms energy: -153.668682 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -6.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -290.582986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.582986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.582986 (E_RNA) where: Base-Base interactions energy: -142.496 where: short stacking energy: -95.702 Base-Backbone interact. energy: 0.605 local terms energy: -148.692197 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -15.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -205.887469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.887469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.887469 (E_RNA) where: Base-Base interactions energy: -75.335 where: short stacking energy: -59.744 Base-Backbone interact. energy: 1.224 local terms energy: -131.776511 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: 3.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -806.368282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.368282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.368282 (E_RNA) where: Base-Base interactions energy: -561.671 where: short stacking energy: -232.611 Base-Backbone interact. energy: -1.107 local terms energy: -243.590322 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -65.281 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: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -761.631082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.631082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.631082 (E_RNA) where: Base-Base interactions energy: -519.439 where: short stacking energy: -233.686 Base-Backbone interact. energy: -0.242 local terms energy: -241.950399 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -68.671 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: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -733.632796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.632796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.632796 (E_RNA) where: Base-Base interactions energy: -510.623 where: short stacking energy: -209.731 Base-Backbone interact. energy: -0.256 local terms energy: -222.753959 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -58.730 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: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -680.889302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.889302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.889302 (E_RNA) where: Base-Base interactions energy: -460.580 where: short stacking energy: -203.015 Base-Backbone interact. energy: 0.051 local terms energy: -220.359955 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -56.336 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: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -581.848818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.848818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.848818 (E_RNA) where: Base-Base interactions energy: -378.044 where: short stacking energy: -172.737 Base-Backbone interact. energy: -2.778 local terms energy: -201.026613 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -46.381 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: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -586.216995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.216995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.216995 (E_RNA) where: Base-Base interactions energy: -394.723 where: short stacking energy: -176.365 Base-Backbone interact. energy: -0.362 local terms energy: -191.131853 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -52.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -481.133244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.133244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.133244 (E_RNA) where: Base-Base interactions energy: -297.326 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.607 local terms energy: -183.200658 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -24.077 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: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -252.434775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.434775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.434775 (E_RNA) where: Base-Base interactions energy: -109.834 where: short stacking energy: -69.743 Base-Backbone interact. energy: 1.497 local terms energy: -144.097706 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: 0.705 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: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -230.492838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.492838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.492838 (E_RNA) where: Base-Base interactions energy: -89.175 where: short stacking energy: -62.772 Base-Backbone interact. energy: -1.058 local terms energy: -140.260306 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -16.453 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: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -197.957298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.957298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.957298 (E_RNA) where: Base-Base interactions energy: -62.755 where: short stacking energy: -42.178 Base-Backbone interact. energy: 1.310 local terms energy: -136.512495 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: 12.165 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: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -800.538002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.538002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.538002 (E_RNA) where: Base-Base interactions energy: -565.225 where: short stacking energy: -226.892 Base-Backbone interact. energy: -1.276 local terms energy: -234.036396 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -66.143 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: 377 Temperature: 0.950000 Total energy: -736.431043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.431043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.431043 (E_RNA) where: Base-Base interactions energy: -504.968 where: short stacking energy: -193.974 Base-Backbone interact. energy: -0.853 local terms energy: -230.609960 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -59.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -747.666134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.666134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.666134 (E_RNA) where: Base-Base interactions energy: -509.253 where: short stacking energy: -204.633 Base-Backbone interact. energy: -0.042 local terms energy: -238.370915 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -60.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -693.731982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.731982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.731982 (E_RNA) where: Base-Base interactions energy: -466.908 where: short stacking energy: -225.602 Base-Backbone interact. energy: 0.224 local terms energy: -227.048117 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -68.038 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: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -583.086900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.086900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.086900 (E_RNA) where: Base-Base interactions energy: -371.535 where: short stacking energy: -160.214 Base-Backbone interact. energy: -1.636 local terms energy: -209.916174 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -562.843374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.843374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.843374 (E_RNA) where: Base-Base interactions energy: -366.306 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.121 local terms energy: -196.416001 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -30.019 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: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -417.855103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.855103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.855103 (E_RNA) where: Base-Base interactions energy: -252.167 where: short stacking energy: -123.038 Base-Backbone interact. energy: -0.811 local terms energy: -164.876736 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -28.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -259.827846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.827846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.827846 (E_RNA) where: Base-Base interactions energy: -122.052 where: short stacking energy: -79.974 Base-Backbone interact. energy: -0.022 local terms energy: -137.754385 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: 6.922 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: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -233.665494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.665494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.665494 (E_RNA) where: Base-Base interactions energy: -93.532 where: short stacking energy: -73.218 Base-Backbone interact. energy: -0.585 local terms energy: -139.548450 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -45.441 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: 4.725 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: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -183.704574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.704574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.704574 (E_RNA) where: Base-Base interactions energy: -66.772 where: short stacking energy: -59.480 Base-Backbone interact. energy: -1.123 local terms energy: -115.810273 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: 9.163 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: 378 Temperature: 0.900000 Total energy: -801.858293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.858293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.858293 (E_RNA) where: Base-Base interactions energy: -568.972 where: short stacking energy: -233.435 Base-Backbone interact. energy: 0.187 local terms energy: -233.072735 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -66.711 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: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -741.067265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.067265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.067265 (E_RNA) where: Base-Base interactions energy: -535.654 where: short stacking energy: -212.226 Base-Backbone interact. energy: 0.420 local terms energy: -205.833014 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -50.168 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: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -732.915624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.915624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.915624 (E_RNA) where: Base-Base interactions energy: -506.098 where: short stacking energy: -222.154 Base-Backbone interact. energy: -0.688 local terms energy: -226.129659 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -53.868 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -69.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -663.490096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.490096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.490096 (E_RNA) where: Base-Base interactions energy: -453.458 where: short stacking energy: -201.242 Base-Backbone interact. energy: -1.038 local terms energy: -208.993647 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -54.842 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: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -560.552112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.552112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.552112 (E_RNA) where: Base-Base interactions energy: -376.910 where: short stacking energy: -165.137 Base-Backbone interact. energy: 0.278 local terms energy: -183.919311 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -37.051 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: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -492.658789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.658789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.658789 (E_RNA) where: Base-Base interactions energy: -306.195 where: short stacking energy: -132.963 Base-Backbone interact. energy: -0.975 local terms energy: -185.488333 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -32.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -442.468278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.468278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.468278 (E_RNA) where: Base-Base interactions energy: -278.649 where: short stacking energy: -141.901 Base-Backbone interact. energy: -0.928 local terms energy: -162.890685 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -33.304 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: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -266.946326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.946326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.946326 (E_RNA) where: Base-Base interactions energy: -146.159 where: short stacking energy: -82.910 Base-Backbone interact. energy: -0.053 local terms energy: -120.734039 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -1.099 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: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -211.966128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.966128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.966128 (E_RNA) where: Base-Base interactions energy: -93.493 where: short stacking energy: -55.782 Base-Backbone interact. energy: 0.093 local terms energy: -118.565629 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: 7.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -201.476260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.476260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.476260 (E_RNA) where: Base-Base interactions energy: -86.056 where: short stacking energy: -71.047 Base-Backbone interact. energy: 1.144 local terms energy: -116.564484 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: 0.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -799.276832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.276832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.276832 (E_RNA) where: Base-Base interactions energy: -566.929 where: short stacking energy: -239.159 Base-Backbone interact. energy: 0.221 local terms energy: -232.569498 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -36.052 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: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -750.638161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.638161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.638161 (E_RNA) where: Base-Base interactions energy: -540.215 where: short stacking energy: -220.385 Base-Backbone interact. energy: 0.499 local terms energy: -210.922097 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -58.742 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: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -724.906446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.906446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.906446 (E_RNA) where: Base-Base interactions energy: -493.442 where: short stacking energy: -198.884 Base-Backbone interact. energy: -0.523 local terms energy: -230.940683 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -60.760 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: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -679.778919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.778919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.778919 (E_RNA) where: Base-Base interactions energy: -450.265 where: short stacking energy: -191.606 Base-Backbone interact. energy: -0.356 local terms energy: -229.157965 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -60.932 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: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -573.041982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.041982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.041982 (E_RNA) where: Base-Base interactions energy: -373.907 where: short stacking energy: -177.268 Base-Backbone interact. energy: -0.430 local terms energy: -198.705074 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -44.581 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: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -561.889792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.889792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.889792 (E_RNA) where: Base-Base interactions energy: -356.790 where: short stacking energy: -148.264 Base-Backbone interact. energy: -0.422 local terms energy: -204.677288 where: bonds (distance) C4'-P energy: -51.130 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -452.817094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.817094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.817094 (E_RNA) where: Base-Base interactions energy: -256.488 where: short stacking energy: -136.255 Base-Backbone interact. energy: 1.874 local terms energy: -198.202517 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -34.113 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: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -241.857304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.857304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.857304 (E_RNA) where: Base-Base interactions energy: -100.109 where: short stacking energy: -73.302 Base-Backbone interact. energy: -1.027 local terms energy: -140.721695 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -3.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -235.593862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.593862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.593862 (E_RNA) where: Base-Base interactions energy: -94.489 where: short stacking energy: -75.450 Base-Backbone interact. energy: 1.414 local terms energy: -142.518712 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -5.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -212.647250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.647250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.647250 (E_RNA) where: Base-Base interactions energy: -92.588 where: short stacking energy: -47.449 Base-Backbone interact. energy: 5.547 local terms energy: -125.606672 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: 3.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -790.360647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.360647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.360647 (E_RNA) where: Base-Base interactions energy: -556.272 where: short stacking energy: -232.208 Base-Backbone interact. energy: -0.520 local terms energy: -233.568725 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -68.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -733.975232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.975232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.975232 (E_RNA) where: Base-Base interactions energy: -509.766 where: short stacking energy: -205.104 Base-Backbone interact. energy: 0.784 local terms energy: -224.992916 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -53.980 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -52.459 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: 380 Temperature: 1.000000 Total energy: -708.547258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.547258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.547258 (E_RNA) where: Base-Base interactions energy: -481.991 where: short stacking energy: -227.331 Base-Backbone interact. energy: -0.332 local terms energy: -226.224929 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -64.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -659.723228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.723228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.723228 (E_RNA) where: Base-Base interactions energy: -448.396 where: short stacking energy: -182.251 Base-Backbone interact. energy: -1.519 local terms energy: -209.808283 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -49.025 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: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -592.556300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.556300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.556300 (E_RNA) where: Base-Base interactions energy: -386.820 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.050 local terms energy: -205.686041 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -45.282 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: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -547.835211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.835211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.835211 (E_RNA) where: Base-Base interactions energy: -364.287 where: short stacking energy: -164.701 Base-Backbone interact. energy: -1.280 local terms energy: -182.268184 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -477.168844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.168844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.168844 (E_RNA) where: Base-Base interactions energy: -299.392 where: short stacking energy: -136.062 Base-Backbone interact. energy: -0.784 local terms energy: -176.992549 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -32.825 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: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -238.253306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.253306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.253306 (E_RNA) where: Base-Base interactions energy: -97.209 where: short stacking energy: -76.144 Base-Backbone interact. energy: -0.562 local terms energy: -140.481821 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -2.242 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: 380 Temperature: 1.300000 Total energy: -238.235817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.235817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.235817 (E_RNA) where: Base-Base interactions energy: -93.118 where: short stacking energy: -83.028 Base-Backbone interact. energy: -0.574 local terms energy: -144.543349 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -16.705 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: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -204.164110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.164110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.164110 (E_RNA) where: Base-Base interactions energy: -73.504 where: short stacking energy: -63.955 Base-Backbone interact. energy: -0.695 local terms energy: -129.965380 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: 1.807 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: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -791.499153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.499153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.499153 (E_RNA) where: Base-Base interactions energy: -556.721 where: short stacking energy: -224.552 Base-Backbone interact. energy: -2.476 local terms energy: -232.302525 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -66.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -749.454462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.454462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.454462 (E_RNA) where: Base-Base interactions energy: -503.114 where: short stacking energy: -221.607 Base-Backbone interact. energy: -0.706 local terms energy: -245.635139 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -66.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -727.528032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.528032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.528032 (E_RNA) where: Base-Base interactions energy: -514.669 where: short stacking energy: -218.761 Base-Backbone interact. energy: -1.816 local terms energy: -211.043435 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -58.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -696.887414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.887414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.887414 (E_RNA) where: Base-Base interactions energy: -463.855 where: short stacking energy: -211.871 Base-Backbone interact. energy: -1.953 local terms energy: -231.078998 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -58.772 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: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -637.040488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.040488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.040488 (E_RNA) where: Base-Base interactions energy: -422.582 where: short stacking energy: -204.144 Base-Backbone interact. energy: -0.082 local terms energy: -214.376744 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -55.827 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: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -546.481186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.481186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.481186 (E_RNA) where: Base-Base interactions energy: -343.282 where: short stacking energy: -144.711 Base-Backbone interact. energy: 1.337 local terms energy: -204.535676 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -37.157 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: 381 Temperature: 1.200000 Total energy: -520.074846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.074846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.074846 (E_RNA) where: Base-Base interactions energy: -331.659 where: short stacking energy: -161.032 Base-Backbone interact. energy: 3.595 local terms energy: -192.010484 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -219.207736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.207736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.207736 (E_RNA) where: Base-Base interactions energy: -71.639 where: short stacking energy: -68.821 Base-Backbone interact. energy: 0.173 local terms energy: -147.741630 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: 1.708 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: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -233.446086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.446086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.446086 (E_RNA) where: Base-Base interactions energy: -102.275 where: short stacking energy: -63.969 Base-Backbone interact. energy: 1.867 local terms energy: -133.037731 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -16.951 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: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -203.286293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.286293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.286293 (E_RNA) where: Base-Base interactions energy: -81.127 where: short stacking energy: -54.059 Base-Backbone interact. energy: -1.143 local terms energy: -121.016333 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: 13.666 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: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -805.994667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.994667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.994667 (E_RNA) where: Base-Base interactions energy: -565.752 where: short stacking energy: -231.345 Base-Backbone interact. energy: -2.214 local terms energy: -238.028724 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -68.860 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: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -757.631262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.631262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.631262 (E_RNA) where: Base-Base interactions energy: -519.325 where: short stacking energy: -226.600 Base-Backbone interact. energy: -0.324 local terms energy: -237.982442 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -29.291 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: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -721.058001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.058001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.058001 (E_RNA) where: Base-Base interactions energy: -483.347 where: short stacking energy: -202.974 Base-Backbone interact. energy: -0.381 local terms energy: -237.330238 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -46.023 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -58.870 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: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -669.908847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.908847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.908847 (E_RNA) where: Base-Base interactions energy: -437.277 where: short stacking energy: -195.622 Base-Backbone interact. energy: 0.153 local terms energy: -232.784711 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -65.058 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: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -650.054174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.054174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.054174 (E_RNA) where: Base-Base interactions energy: -449.206 where: short stacking energy: -183.350 Base-Backbone interact. energy: 4.325 local terms energy: -205.173745 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -45.396 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -51.947 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: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -510.912095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.912095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.912095 (E_RNA) where: Base-Base interactions energy: -326.407 where: short stacking energy: -159.272 Base-Backbone interact. energy: 0.204 local terms energy: -184.709058 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -35.321 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: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -493.977806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.977806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.977806 (E_RNA) where: Base-Base interactions energy: -310.604 where: short stacking energy: -148.927 Base-Backbone interact. energy: -0.340 local terms energy: -183.033324 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -219.059119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.059119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.059119 (E_RNA) where: Base-Base interactions energy: -91.592 where: short stacking energy: -65.207 Base-Backbone interact. energy: -0.667 local terms energy: -126.799827 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -2.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -219.355007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.355007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.355007 (E_RNA) where: Base-Base interactions energy: -74.969 where: short stacking energy: -74.370 Base-Backbone interact. energy: -0.469 local terms energy: -143.916652 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: 0.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -227.340737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.340737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.340737 (E_RNA) where: Base-Base interactions energy: -79.711 where: short stacking energy: -67.394 Base-Backbone interact. energy: 0.088 local terms energy: -147.717286 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -13.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -806.570952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.570952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.570952 (E_RNA) where: Base-Base interactions energy: -580.160 where: short stacking energy: -233.331 Base-Backbone interact. energy: -0.401 local terms energy: -226.009512 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -63.782 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: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -752.035535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.035535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.035535 (E_RNA) where: Base-Base interactions energy: -510.226 where: short stacking energy: -215.490 Base-Backbone interact. energy: -1.760 local terms energy: -240.050269 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -69.525 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: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -722.609516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.609516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.609516 (E_RNA) where: Base-Base interactions energy: -487.729 where: short stacking energy: -200.216 Base-Backbone interact. energy: -1.753 local terms energy: -233.127425 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -64.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -670.248504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.248504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.248504 (E_RNA) where: Base-Base interactions energy: -460.982 where: short stacking energy: -190.859 Base-Backbone interact. energy: -0.421 local terms energy: -208.845970 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -62.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -626.539676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.539676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.539676 (E_RNA) where: Base-Base interactions energy: -424.489 where: short stacking energy: -174.382 Base-Backbone interact. energy: -0.761 local terms energy: -201.289598 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -476.967680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.967680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.967680 (E_RNA) where: Base-Base interactions energy: -295.744 where: short stacking energy: -135.422 Base-Backbone interact. energy: -1.699 local terms energy: -179.525098 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -465.999182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.999182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.999182 (E_RNA) where: Base-Base interactions energy: -304.347 where: short stacking energy: -139.183 Base-Backbone interact. energy: -1.033 local terms energy: -160.618926 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -243.348615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.348615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.348615 (E_RNA) where: Base-Base interactions energy: -101.520 where: short stacking energy: -91.389 Base-Backbone interact. energy: 2.789 local terms energy: -144.618135 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -11.043 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: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -226.823461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.823461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.823461 (E_RNA) where: Base-Base interactions energy: -97.152 where: short stacking energy: -62.749 Base-Backbone interact. energy: -0.661 local terms energy: -129.010388 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -27.023 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: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -196.570891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.570891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.570891 (E_RNA) where: Base-Base interactions energy: -63.107 where: short stacking energy: -62.476 Base-Backbone interact. energy: -0.384 local terms energy: -133.080270 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -0.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -815.006718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.006718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.006718 (E_RNA) where: Base-Base interactions energy: -568.511 where: short stacking energy: -228.154 Base-Backbone interact. energy: -0.875 local terms energy: -245.621004 where: bonds (distance) C4'-P energy: -52.035 bonds (distance) P-C4' energy: -53.702 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -64.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -741.504863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.504863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.504863 (E_RNA) where: Base-Base interactions energy: -504.556 where: short stacking energy: -213.621 Base-Backbone interact. energy: -1.892 local terms energy: -235.056724 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -39.181 tors. eta vs tors. theta energy: -60.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -738.360160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.360160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.360160 (E_RNA) where: Base-Base interactions energy: -517.296 where: short stacking energy: -204.575 Base-Backbone interact. energy: -0.181 local terms energy: -220.883507 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -64.938 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: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -679.220561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.220561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.220561 (E_RNA) where: Base-Base interactions energy: -449.741 where: short stacking energy: -192.387 Base-Backbone interact. energy: -0.330 local terms energy: -229.149627 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -55.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -654.759250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.759250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.759250 (E_RNA) where: Base-Base interactions energy: -444.296 where: short stacking energy: -191.554 Base-Backbone interact. energy: -1.330 local terms energy: -209.132830 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -54.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -483.129031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.129031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.129031 (E_RNA) where: Base-Base interactions energy: -307.530 where: short stacking energy: -140.298 Base-Backbone interact. energy: -0.836 local terms energy: -174.762739 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -494.224987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.224987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.224987 (E_RNA) where: Base-Base interactions energy: -329.325 where: short stacking energy: -138.872 Base-Backbone interact. energy: -0.456 local terms energy: -164.444443 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -28.455 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: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -242.034393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.034393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.034393 (E_RNA) where: Base-Base interactions energy: -96.936 where: short stacking energy: -80.658 Base-Backbone interact. energy: -0.531 local terms energy: -144.567185 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -12.147 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: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -348.022068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.022068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.022068 (E_RNA) where: Base-Base interactions energy: -194.285 where: short stacking energy: -97.160 Base-Backbone interact. energy: 0.078 local terms energy: -153.814911 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -14.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -187.367830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.367830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.367830 (E_RNA) where: Base-Base interactions energy: -63.763 where: short stacking energy: -61.379 Base-Backbone interact. energy: -0.026 local terms energy: -123.578917 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: 3.363 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: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -790.717684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.717684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.717684 (E_RNA) where: Base-Base interactions energy: -562.872 where: short stacking energy: -216.200 Base-Backbone interact. energy: -1.947 local terms energy: -225.898700 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -58.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -737.222257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.222257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.222257 (E_RNA) where: Base-Base interactions energy: -507.610 where: short stacking energy: -200.511 Base-Backbone interact. energy: 1.341 local terms energy: -230.952766 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -60.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -713.897960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.897960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.897960 (E_RNA) where: Base-Base interactions energy: -493.293 where: short stacking energy: -206.691 Base-Backbone interact. energy: -2.218 local terms energy: -218.386933 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -58.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -675.244030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.244030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.244030 (E_RNA) where: Base-Base interactions energy: -463.901 where: short stacking energy: -203.278 Base-Backbone interact. energy: -0.376 local terms energy: -210.967324 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -651.784828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.784828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.784828 (E_RNA) where: Base-Base interactions energy: -436.413 where: short stacking energy: -190.070 Base-Backbone interact. energy: 0.181 local terms energy: -215.553512 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -54.813 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: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -512.528286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.528286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.528286 (E_RNA) where: Base-Base interactions energy: -335.008 where: short stacking energy: -140.073 Base-Backbone interact. energy: 2.346 local terms energy: -179.866308 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -41.362 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: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -466.320225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.320225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.320225 (E_RNA) where: Base-Base interactions energy: -316.127 where: short stacking energy: -129.966 Base-Backbone interact. energy: 0.864 local terms energy: -151.056929 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -12.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -328.986222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.986222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.986222 (E_RNA) where: Base-Base interactions energy: -189.868 where: short stacking energy: -104.706 Base-Backbone interact. energy: -1.402 local terms energy: -137.716537 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -9.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -221.705270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.705270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.705270 (E_RNA) where: Base-Base interactions energy: -83.381 where: short stacking energy: -58.257 Base-Backbone interact. energy: -0.867 local terms energy: -137.457367 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: 1.170 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: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -204.407323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.407323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.407323 (E_RNA) where: Base-Base interactions energy: -68.380 where: short stacking energy: -51.680 Base-Backbone interact. energy: -1.023 local terms energy: -135.004119 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: 1.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -772.605662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.605662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.605662 (E_RNA) where: Base-Base interactions energy: -529.634 where: short stacking energy: -223.657 Base-Backbone interact. energy: -0.594 local terms energy: -242.377697 where: bonds (distance) C4'-P energy: -50.045 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -63.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -786.492896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.492896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.492896 (E_RNA) where: Base-Base interactions energy: -565.278 where: short stacking energy: -232.872 Base-Backbone interact. energy: -1.620 local terms energy: -219.595042 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -65.798 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: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -698.978259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.978259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.978259 (E_RNA) where: Base-Base interactions energy: -472.292 where: short stacking energy: -196.837 Base-Backbone interact. energy: -2.766 local terms energy: -223.920606 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -47.700 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: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -711.179854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.179854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.179854 (E_RNA) where: Base-Base interactions energy: -500.159 where: short stacking energy: -209.719 Base-Backbone interact. energy: -0.471 local terms energy: -210.550205 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -52.534 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -57.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -617.493225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.493225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.493225 (E_RNA) where: Base-Base interactions energy: -405.165 where: short stacking energy: -188.482 Base-Backbone interact. energy: -0.702 local terms energy: -211.625890 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -53.032 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -44.752 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: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -491.515902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.515902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.515902 (E_RNA) where: Base-Base interactions energy: -299.795 where: short stacking energy: -135.995 Base-Backbone interact. energy: -0.395 local terms energy: -191.325837 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -513.886775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.886775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.886775 (E_RNA) where: Base-Base interactions energy: -336.540 where: short stacking energy: -157.797 Base-Backbone interact. energy: -1.905 local terms energy: -175.442234 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -34.723 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: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -354.932913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.932913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.932913 (E_RNA) where: Base-Base interactions energy: -194.740 where: short stacking energy: -100.585 Base-Backbone interact. energy: 0.019 local terms energy: -160.212422 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -12.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -218.843124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.843124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.843124 (E_RNA) where: Base-Base interactions energy: -87.210 where: short stacking energy: -61.414 Base-Backbone interact. energy: -0.323 local terms energy: -131.310294 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: 3.335 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: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -233.876354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.876354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.876354 (E_RNA) where: Base-Base interactions energy: -110.199 where: short stacking energy: -72.762 Base-Backbone interact. energy: 1.313 local terms energy: -124.991109 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: 1.978 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: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -775.273593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.273593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.273593 (E_RNA) where: Base-Base interactions energy: -542.214 where: short stacking energy: -219.696 Base-Backbone interact. energy: -0.137 local terms energy: -232.922505 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -61.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -785.658155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.658155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.658155 (E_RNA) where: Base-Base interactions energy: -563.941 where: short stacking energy: -221.118 Base-Backbone interact. energy: -0.306 local terms energy: -221.411415 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -61.539 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: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -699.980512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.980512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.980512 (E_RNA) where: Base-Base interactions energy: -465.233 where: short stacking energy: -191.010 Base-Backbone interact. energy: -0.865 local terms energy: -233.883225 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -55.483 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -51.339 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: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -705.209765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.209765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.209765 (E_RNA) where: Base-Base interactions energy: -483.545 where: short stacking energy: -201.056 Base-Backbone interact. energy: -0.730 local terms energy: -220.934331 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -60.765 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: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -596.076322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.076322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.076322 (E_RNA) where: Base-Base interactions energy: -396.273 where: short stacking energy: -173.217 Base-Backbone interact. energy: -1.362 local terms energy: -198.441456 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -509.054086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.054086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.054086 (E_RNA) where: Base-Base interactions energy: -327.826 where: short stacking energy: -138.137 Base-Backbone interact. energy: 0.552 local terms energy: -181.780597 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -532.616571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.616571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.616571 (E_RNA) where: Base-Base interactions energy: -346.724 where: short stacking energy: -174.881 Base-Backbone interact. energy: 0.570 local terms energy: -186.462531 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -372.829034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.829034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.829034 (E_RNA) where: Base-Base interactions energy: -204.459 where: short stacking energy: -107.859 Base-Backbone interact. energy: 0.031 local terms energy: -168.400376 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -17.570 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: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -236.555505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.555505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.555505 (E_RNA) where: Base-Base interactions energy: -91.239 where: short stacking energy: -78.740 Base-Backbone interact. energy: 0.186 local terms energy: -145.502082 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -12.632 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: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -224.521774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.521774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.521774 (E_RNA) where: Base-Base interactions energy: -85.658 where: short stacking energy: -60.685 Base-Backbone interact. energy: -2.050 local terms energy: -136.814301 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -4.605 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: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -785.283270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.283270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.283270 (E_RNA) where: Base-Base interactions energy: -560.341 where: short stacking energy: -230.723 Base-Backbone interact. energy: -1.274 local terms energy: -223.667384 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -66.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -753.388122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.388122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.388122 (E_RNA) where: Base-Base interactions energy: -524.980 where: short stacking energy: -220.395 Base-Backbone interact. energy: -0.953 local terms energy: -227.455877 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -61.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -725.146326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.146326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.146326 (E_RNA) where: Base-Base interactions energy: -509.593 where: short stacking energy: -216.758 Base-Backbone interact. energy: 0.103 local terms energy: -215.656441 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -63.106 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: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -676.951414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.951414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.951414 (E_RNA) where: Base-Base interactions energy: -457.056 where: short stacking energy: -188.833 Base-Backbone interact. energy: -1.330 local terms energy: -218.564761 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -56.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -548.502016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.502016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.502016 (E_RNA) where: Base-Base interactions energy: -354.143 where: short stacking energy: -174.235 Base-Backbone interact. energy: -1.769 local terms energy: -192.589952 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -557.829820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.829820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.829820 (E_RNA) where: Base-Base interactions energy: -372.596 where: short stacking energy: -165.419 Base-Backbone interact. energy: -1.928 local terms energy: -183.305700 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -491.217891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.217891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.217891 (E_RNA) where: Base-Base interactions energy: -296.450 where: short stacking energy: -149.371 Base-Backbone interact. energy: -0.390 local terms energy: -194.377796 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -38.990 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: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -364.757863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.757863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.757863 (E_RNA) where: Base-Base interactions energy: -218.935 where: short stacking energy: -121.537 Base-Backbone interact. energy: -1.083 local terms energy: -144.739627 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -15.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -259.521905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.521905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.521905 (E_RNA) where: Base-Base interactions energy: -124.973 where: short stacking energy: -84.920 Base-Backbone interact. energy: -0.654 local terms energy: -133.895079 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -4.608 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: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -207.030119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.030119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.030119 (E_RNA) where: Base-Base interactions energy: -73.920 where: short stacking energy: -64.721 Base-Backbone interact. energy: -0.729 local terms energy: -132.380862 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: 3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -782.829778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.829778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.829778 (E_RNA) where: Base-Base interactions energy: -540.578 where: short stacking energy: -219.805 Base-Backbone interact. energy: -3.019 local terms energy: -239.232247 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -66.573 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: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -751.265966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.265966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.265966 (E_RNA) where: Base-Base interactions energy: -529.782 where: short stacking energy: -201.416 Base-Backbone interact. energy: -0.906 local terms energy: -220.577243 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -59.886 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: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -752.702723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.702723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.702723 (E_RNA) where: Base-Base interactions energy: -520.381 where: short stacking energy: -219.924 Base-Backbone interact. energy: -3.409 local terms energy: -228.913081 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -65.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -678.668589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.668589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.668589 (E_RNA) where: Base-Base interactions energy: -473.923 where: short stacking energy: -207.164 Base-Backbone interact. energy: -0.812 local terms energy: -203.934219 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -55.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -565.017002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.017002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.017002 (E_RNA) where: Base-Base interactions energy: -375.138 where: short stacking energy: -170.439 Base-Backbone interact. energy: -2.467 local terms energy: -187.411841 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -37.512 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: 389 Temperature: 1.150000 Total energy: -533.883554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.883554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.883554 (E_RNA) where: Base-Base interactions energy: -339.242 where: short stacking energy: -157.648 Base-Backbone interact. energy: -0.396 local terms energy: -194.245164 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -472.678765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.678765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.678765 (E_RNA) where: Base-Base interactions energy: -302.458 where: short stacking energy: -142.078 Base-Backbone interact. energy: 1.483 local terms energy: -171.703644 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -33.793 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: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -266.342506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.342506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.342506 (E_RNA) where: Base-Base interactions energy: -115.892 where: short stacking energy: -79.327 Base-Backbone interact. energy: -0.692 local terms energy: -149.758797 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -323.469892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.469892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.469892 (E_RNA) where: Base-Base interactions energy: -178.561 where: short stacking energy: -108.066 Base-Backbone interact. energy: 1.974 local terms energy: -146.882511 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -14.457 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: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -210.135747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.135747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.135747 (E_RNA) where: Base-Base interactions energy: -78.561 where: short stacking energy: -59.598 Base-Backbone interact. energy: 0.312 local terms energy: -131.886727 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -0.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -749.564647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.564647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.564647 (E_RNA) where: Base-Base interactions energy: -512.154 where: short stacking energy: -219.129 Base-Backbone interact. energy: -0.827 local terms energy: -236.583048 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -68.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -744.728745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.728745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.728745 (E_RNA) where: Base-Base interactions energy: -517.256 where: short stacking energy: -210.529 Base-Backbone interact. energy: -1.778 local terms energy: -225.695372 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -58.045 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: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -735.739407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.739407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.739407 (E_RNA) where: Base-Base interactions energy: -510.488 where: short stacking energy: -202.716 Base-Backbone interact. energy: -1.321 local terms energy: -223.930437 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -64.891 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: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -694.649450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.649450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.649450 (E_RNA) where: Base-Base interactions energy: -480.360 where: short stacking energy: -204.319 Base-Backbone interact. energy: -0.687 local terms energy: -213.603306 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -58.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -559.837569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.837569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.837569 (E_RNA) where: Base-Base interactions energy: -357.861 where: short stacking energy: -160.505 Base-Backbone interact. energy: -2.862 local terms energy: -199.114618 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -527.609915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.609915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.609915 (E_RNA) where: Base-Base interactions energy: -354.615 where: short stacking energy: -150.793 Base-Backbone interact. energy: -0.467 local terms energy: -172.528473 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -30.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -479.101050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.101050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.101050 (E_RNA) where: Base-Base interactions energy: -302.786 where: short stacking energy: -127.769 Base-Backbone interact. energy: 0.904 local terms energy: -177.218596 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -34.438 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: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -254.293798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.293798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.293798 (E_RNA) where: Base-Base interactions energy: -129.882 where: short stacking energy: -70.825 Base-Backbone interact. energy: -0.289 local terms energy: -124.122152 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -5.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -273.093745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.093745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.093745 (E_RNA) where: Base-Base interactions energy: -156.673 where: short stacking energy: -92.824 Base-Backbone interact. energy: -2.542 local terms energy: -113.878041 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -3.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -213.651516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.651516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.651516 (E_RNA) where: Base-Base interactions energy: -76.012 where: short stacking energy: -57.923 Base-Backbone interact. energy: -0.522 local terms energy: -137.117288 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: 1.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -767.991953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.991953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.991953 (E_RNA) where: Base-Base interactions energy: -525.571 where: short stacking energy: -213.744 Base-Backbone interact. energy: -0.688 local terms energy: -241.732299 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -65.681 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: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -758.316448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.316448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.316448 (E_RNA) where: Base-Base interactions energy: -519.011 where: short stacking energy: -242.580 Base-Backbone interact. energy: -2.182 local terms energy: -237.122887 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -69.276 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: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -717.385652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.385652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.385652 (E_RNA) where: Base-Base interactions energy: -496.198 where: short stacking energy: -197.287 Base-Backbone interact. energy: 1.623 local terms energy: -222.810934 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -54.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -699.968370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.968370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.968370 (E_RNA) where: Base-Base interactions energy: -479.020 where: short stacking energy: -190.797 Base-Backbone interact. energy: 0.316 local terms energy: -221.264348 where: bonds (distance) C4'-P energy: -50.112 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -50.718 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: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -557.897183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.897183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.897183 (E_RNA) where: Base-Base interactions energy: -360.812 where: short stacking energy: -150.446 Base-Backbone interact. energy: -1.420 local terms energy: -195.664560 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -32.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -573.150120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.150120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.150120 (E_RNA) where: Base-Base interactions energy: -394.186 where: short stacking energy: -165.332 Base-Backbone interact. energy: -1.941 local terms energy: -177.023138 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -42.499 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: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -499.106856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.106856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.106856 (E_RNA) where: Base-Base interactions energy: -308.917 where: short stacking energy: -143.452 Base-Backbone interact. energy: -0.727 local terms energy: -189.463447 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -48.701 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -283.798477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.798477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.798477 (E_RNA) where: Base-Base interactions energy: -140.780 where: short stacking energy: -98.423 Base-Backbone interact. energy: -1.155 local terms energy: -141.863686 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -10.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -221.393778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.393778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.393778 (E_RNA) where: Base-Base interactions energy: -87.263 where: short stacking energy: -64.271 Base-Backbone interact. energy: -0.816 local terms energy: -133.315071 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: 1.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -213.446440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.446440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.446440 (E_RNA) where: Base-Base interactions energy: -82.798 where: short stacking energy: -76.467 Base-Backbone interact. energy: -1.166 local terms energy: -129.481937 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -5.529 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: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -758.012907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.012907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.012907 (E_RNA) where: Base-Base interactions energy: -539.733 where: short stacking energy: -219.166 Base-Backbone interact. energy: -0.620 local terms energy: -217.660197 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -59.027 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: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -758.143141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.143141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.143141 (E_RNA) where: Base-Base interactions energy: -519.875 where: short stacking energy: -214.641 Base-Backbone interact. energy: -2.140 local terms energy: -236.128452 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -57.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -754.033683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.033683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.033683 (E_RNA) where: Base-Base interactions energy: -536.252 where: short stacking energy: -227.950 Base-Backbone interact. energy: -0.651 local terms energy: -217.130703 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -31.905 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: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -686.968404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.968404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.968404 (E_RNA) where: Base-Base interactions energy: -468.128 where: short stacking energy: -200.778 Base-Backbone interact. energy: -3.094 local terms energy: -215.746309 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -54.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -554.432380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.432380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.432380 (E_RNA) where: Base-Base interactions energy: -359.334 where: short stacking energy: -155.901 Base-Backbone interact. energy: -2.461 local terms energy: -192.638032 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -37.889 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: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -577.906213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.906213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.906213 (E_RNA) where: Base-Base interactions energy: -391.141 where: short stacking energy: -169.381 Base-Backbone interact. energy: -0.880 local terms energy: -185.885347 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -486.726584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.726584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.726584 (E_RNA) where: Base-Base interactions energy: -306.549 where: short stacking energy: -137.959 Base-Backbone interact. energy: 0.030 local terms energy: -180.207532 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -31.573 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: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -273.173971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.173971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.173971 (E_RNA) where: Base-Base interactions energy: -156.418 where: short stacking energy: -77.958 Base-Backbone interact. energy: 2.112 local terms energy: -118.868105 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: 12.874 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: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -227.416723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.416723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.416723 (E_RNA) where: Base-Base interactions energy: -89.839 where: short stacking energy: -65.631 Base-Backbone interact. energy: 0.479 local terms energy: -138.056820 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -18.172 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: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -235.457823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.457823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.457823 (E_RNA) where: Base-Base interactions energy: -91.639 where: short stacking energy: -66.293 Base-Backbone interact. energy: 2.690 local terms energy: -146.509671 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -1.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -765.550546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.550546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.550546 (E_RNA) where: Base-Base interactions energy: -522.223 where: short stacking energy: -219.394 Base-Backbone interact. energy: -0.592 local terms energy: -242.734684 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -39.671 tors. eta vs tors. theta energy: -63.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -752.490261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.490261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.490261 (E_RNA) where: Base-Base interactions energy: -523.551 where: short stacking energy: -222.237 Base-Backbone interact. energy: -1.183 local terms energy: -227.756156 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -65.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -728.341135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.341135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.341135 (E_RNA) where: Base-Base interactions energy: -500.688 where: short stacking energy: -216.203 Base-Backbone interact. energy: -2.582 local terms energy: -225.071489 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -63.391 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: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -690.686559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.686559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.686559 (E_RNA) where: Base-Base interactions energy: -477.233 where: short stacking energy: -189.174 Base-Backbone interact. energy: -0.284 local terms energy: -213.170116 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -53.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -565.476591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.476591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.476591 (E_RNA) where: Base-Base interactions energy: -367.849 where: short stacking energy: -147.906 Base-Backbone interact. energy: -0.167 local terms energy: -197.460313 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -35.906 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: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -583.350806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.350806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.350806 (E_RNA) where: Base-Base interactions energy: -369.243 where: short stacking energy: -179.760 Base-Backbone interact. energy: -0.920 local terms energy: -213.187029 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -508.219112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.219112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.219112 (E_RNA) where: Base-Base interactions energy: -331.931 where: short stacking energy: -152.878 Base-Backbone interact. energy: -0.630 local terms energy: -175.658692 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -32.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -309.916136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.916136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.916136 (E_RNA) where: Base-Base interactions energy: -167.743 where: short stacking energy: -73.056 Base-Backbone interact. energy: -1.320 local terms energy: -140.852880 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: 3.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -258.955158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.955158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.955158 (E_RNA) where: Base-Base interactions energy: -125.473 where: short stacking energy: -76.131 Base-Backbone interact. energy: -1.265 local terms energy: -132.216883 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: 9.092 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: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -283.968097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.968097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.968097 (E_RNA) where: Base-Base interactions energy: -147.606 where: short stacking energy: -73.480 Base-Backbone interact. energy: -1.052 local terms energy: -135.310772 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -2.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -783.154238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.154238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.154238 (E_RNA) where: Base-Base interactions energy: -542.672 where: short stacking energy: -233.345 Base-Backbone interact. energy: -0.383 local terms energy: -240.099081 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -66.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -751.918199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.918199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.918199 (E_RNA) where: Base-Base interactions energy: -524.361 where: short stacking energy: -218.223 Base-Backbone interact. energy: -0.979 local terms energy: -226.577918 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -64.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -728.863401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.863401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.863401 (E_RNA) where: Base-Base interactions energy: -514.611 where: short stacking energy: -204.760 Base-Backbone interact. energy: -0.564 local terms energy: -213.689065 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -655.687704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.687704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.687704 (E_RNA) where: Base-Base interactions energy: -438.768 where: short stacking energy: -181.863 Base-Backbone interact. energy: 1.080 local terms energy: -217.999549 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -624.564641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.564641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.564641 (E_RNA) where: Base-Base interactions energy: -396.978 where: short stacking energy: -189.332 Base-Backbone interact. energy: -0.257 local terms energy: -227.329652 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -54.191 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: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -562.702523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.702523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.702523 (E_RNA) where: Base-Base interactions energy: -359.518 where: short stacking energy: -173.214 Base-Backbone interact. energy: 2.050 local terms energy: -205.234817 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -41.921 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: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -514.533901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.533901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.533901 (E_RNA) where: Base-Base interactions energy: -334.309 where: short stacking energy: -148.546 Base-Backbone interact. energy: -0.634 local terms energy: -179.590621 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -288.360513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.360513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.360513 (E_RNA) where: Base-Base interactions energy: -143.067 where: short stacking energy: -102.128 Base-Backbone interact. energy: -2.226 local terms energy: -143.067009 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -22.679 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: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -271.772463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.772463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.772463 (E_RNA) where: Base-Base interactions energy: -130.732 where: short stacking energy: -76.618 Base-Backbone interact. energy: -0.756 local terms energy: -140.284363 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -6.642 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: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -289.118584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.118584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.118584 (E_RNA) where: Base-Base interactions energy: -161.528 where: short stacking energy: -85.036 Base-Backbone interact. energy: 1.102 local terms energy: -128.692503 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -3.598 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: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -770.149867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.149867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.149867 (E_RNA) where: Base-Base interactions energy: -515.223 where: short stacking energy: -222.591 Base-Backbone interact. energy: 0.130 local terms energy: -255.056775 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -54.773 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -64.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -758.301695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.301695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.301695 (E_RNA) where: Base-Base interactions energy: -527.100 where: short stacking energy: -227.617 Base-Backbone interact. energy: -2.903 local terms energy: -228.299297 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -66.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -736.842583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.842583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.842583 (E_RNA) where: Base-Base interactions energy: -520.424 where: short stacking energy: -212.074 Base-Backbone interact. energy: 0.453 local terms energy: -216.870963 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -55.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -643.682849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.682849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.682849 (E_RNA) where: Base-Base interactions energy: -420.992 where: short stacking energy: -201.967 Base-Backbone interact. energy: -1.185 local terms energy: -221.505774 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -53.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -695.317359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.317359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.317359 (E_RNA) where: Base-Base interactions energy: -473.901 where: short stacking energy: -209.629 Base-Backbone interact. energy: -0.683 local terms energy: -220.733421 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -52.315 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -56.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -546.327147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.327147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.327147 (E_RNA) where: Base-Base interactions energy: -364.703 where: short stacking energy: -159.109 Base-Backbone interact. energy: -1.455 local terms energy: -180.168989 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -42.631 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: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -521.154723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.154723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.154723 (E_RNA) where: Base-Base interactions energy: -330.040 where: short stacking energy: -153.645 Base-Backbone interact. energy: -1.939 local terms energy: -189.175613 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -41.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -288.733629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.733629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.733629 (E_RNA) where: Base-Base interactions energy: -126.033 where: short stacking energy: -93.107 Base-Backbone interact. energy: -1.951 local terms energy: -160.749499 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -16.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -232.161301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.161301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.161301 (E_RNA) where: Base-Base interactions energy: -97.299 where: short stacking energy: -94.847 Base-Backbone interact. energy: -0.073 local terms energy: -134.789565 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -8.850 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: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -257.200637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.200637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.200637 (E_RNA) where: Base-Base interactions energy: -121.958 where: short stacking energy: -74.566 Base-Backbone interact. energy: -1.257 local terms energy: -133.985847 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: 0.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -777.504766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.504766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.504766 (E_RNA) where: Base-Base interactions energy: -541.167 where: short stacking energy: -235.878 Base-Backbone interact. energy: 0.574 local terms energy: -236.911991 where: bonds (distance) C4'-P energy: -51.962 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -64.588 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: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -730.638549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.638549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.638549 (E_RNA) where: Base-Base interactions energy: -512.588 where: short stacking energy: -224.434 Base-Backbone interact. energy: -0.965 local terms energy: -217.085428 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -62.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -722.758042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.758042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.758042 (E_RNA) where: Base-Base interactions energy: -519.761 where: short stacking energy: -201.923 Base-Backbone interact. energy: -1.416 local terms energy: -201.580541 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -58.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -659.685746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.685746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.685746 (E_RNA) where: Base-Base interactions energy: -445.795 where: short stacking energy: -203.367 Base-Backbone interact. energy: 0.342 local terms energy: -214.233095 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -59.192 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: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -658.820031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.820031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.820031 (E_RNA) where: Base-Base interactions energy: -457.794 where: short stacking energy: -186.764 Base-Backbone interact. energy: -1.588 local terms energy: -199.438526 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -48.263 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: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -540.068324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.068324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.068324 (E_RNA) where: Base-Base interactions energy: -346.323 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.665 local terms energy: -193.080085 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -42.568 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: 396 Temperature: 1.200000 Total energy: -497.658116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.658116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.658116 (E_RNA) where: Base-Base interactions energy: -314.809 where: short stacking energy: -147.042 Base-Backbone interact. energy: 2.394 local terms energy: -185.243808 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -37.317 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: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -248.922478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.922478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.922478 (E_RNA) where: Base-Base interactions energy: -107.834 where: short stacking energy: -71.111 Base-Backbone interact. energy: -1.340 local terms energy: -139.747898 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -4.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -252.384063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.384063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.384063 (E_RNA) where: Base-Base interactions energy: -111.580 where: short stacking energy: -74.394 Base-Backbone interact. energy: 0.033 local terms energy: -140.836999 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -5.962 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: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -216.119601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.119601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.119601 (E_RNA) where: Base-Base interactions energy: -78.032 where: short stacking energy: -37.106 Base-Backbone interact. energy: 3.204 local terms energy: -141.291498 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: 7.087 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: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -777.028565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.028565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.028565 (E_RNA) where: Base-Base interactions energy: -537.639 where: short stacking energy: -226.658 Base-Backbone interact. energy: -0.005 local terms energy: -239.385149 where: bonds (distance) C4'-P energy: -50.016 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -67.849 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: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -742.747766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.747766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.747766 (E_RNA) where: Base-Base interactions energy: -524.591 where: short stacking energy: -207.662 Base-Backbone interact. energy: -1.315 local terms energy: -216.841528 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -53.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -735.313268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.313268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.313268 (E_RNA) where: Base-Base interactions energy: -500.046 where: short stacking energy: -225.273 Base-Backbone interact. energy: -0.153 local terms energy: -235.114603 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -66.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -679.278267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.278267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.278267 (E_RNA) where: Base-Base interactions energy: -447.408 where: short stacking energy: -177.073 Base-Backbone interact. energy: -0.848 local terms energy: -231.022096 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -55.960 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -655.672667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.672667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.672667 (E_RNA) where: Base-Base interactions energy: -437.808 where: short stacking energy: -187.486 Base-Backbone interact. energy: -1.860 local terms energy: -216.004503 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -59.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -506.238878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.238878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.238878 (E_RNA) where: Base-Base interactions energy: -330.687 where: short stacking energy: -141.105 Base-Backbone interact. energy: -0.894 local terms energy: -174.658015 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -39.104 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: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -470.074465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.074465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.074465 (E_RNA) where: Base-Base interactions energy: -301.800 where: short stacking energy: -138.819 Base-Backbone interact. energy: -1.968 local terms energy: -166.306920 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -26.890 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: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -247.579323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.579323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.579323 (E_RNA) where: Base-Base interactions energy: -105.848 where: short stacking energy: -83.910 Base-Backbone interact. energy: -0.662 local terms energy: -141.069286 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -17.226 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: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -232.199053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.199053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.199053 (E_RNA) where: Base-Base interactions energy: -106.147 where: short stacking energy: -69.406 Base-Backbone interact. energy: 0.094 local terms energy: -126.145966 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -4.457 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: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -222.767365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.767365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.767365 (E_RNA) where: Base-Base interactions energy: -97.883 where: short stacking energy: -67.414 Base-Backbone interact. energy: -1.535 local terms energy: -123.348672 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: 4.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -763.754337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.754337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.754337 (E_RNA) where: Base-Base interactions energy: -524.627 where: short stacking energy: -228.416 Base-Backbone interact. energy: 0.324 local terms energy: -239.451472 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -32.913 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: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -751.923630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.923630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.923630 (E_RNA) where: Base-Base interactions energy: -512.267 where: short stacking energy: -208.714 Base-Backbone interact. energy: 0.891 local terms energy: -240.546921 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -61.500 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: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -713.664097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.664097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.664097 (E_RNA) where: Base-Base interactions energy: -485.178 where: short stacking energy: -201.921 Base-Backbone interact. energy: -0.165 local terms energy: -228.321280 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -61.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -704.414713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.414713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.414713 (E_RNA) where: Base-Base interactions energy: -471.756 where: short stacking energy: -205.101 Base-Backbone interact. energy: -0.306 local terms energy: -232.352545 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -62.055 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: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -655.399774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.399774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.399774 (E_RNA) where: Base-Base interactions energy: -434.145 where: short stacking energy: -201.784 Base-Backbone interact. energy: -0.609 local terms energy: -220.645865 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -60.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -496.347376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.347376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.347376 (E_RNA) where: Base-Base interactions energy: -318.421 where: short stacking energy: -163.459 Base-Backbone interact. energy: 0.859 local terms energy: -178.784843 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -477.227528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.227528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.227528 (E_RNA) where: Base-Base interactions energy: -307.585 where: short stacking energy: -137.159 Base-Backbone interact. energy: -0.735 local terms energy: -168.907285 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -278.982215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.982215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.982215 (E_RNA) where: Base-Base interactions energy: -138.815 where: short stacking energy: -93.493 Base-Backbone interact. energy: -0.587 local terms energy: -139.579954 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -36.268 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -16.567 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: 398 Temperature: 1.300000 Total energy: -226.699742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.699742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.699742 (E_RNA) where: Base-Base interactions energy: -83.538 where: short stacking energy: -74.579 Base-Backbone interact. energy: -1.123 local terms energy: -142.038579 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -23.239 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: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -226.195140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.195140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.195140 (E_RNA) where: Base-Base interactions energy: -97.033 where: short stacking energy: -74.099 Base-Backbone interact. energy: 0.312 local terms energy: -129.474660 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: 1.896 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: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -762.088540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.088540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.088540 (E_RNA) where: Base-Base interactions energy: -512.715 where: short stacking energy: -217.438 Base-Backbone interact. energy: -0.103 local terms energy: -249.270534 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -52.760 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -64.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -771.134182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.134182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.134182 (E_RNA) where: Base-Base interactions energy: -527.118 where: short stacking energy: -219.014 Base-Backbone interact. energy: -1.202 local terms energy: -242.814786 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -67.751 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: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -700.069834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.069834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.069834 (E_RNA) where: Base-Base interactions energy: -471.288 where: short stacking energy: -203.506 Base-Backbone interact. energy: -0.631 local terms energy: -228.151026 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -65.940 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: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -692.624582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.624582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.624582 (E_RNA) where: Base-Base interactions energy: -469.103 where: short stacking energy: -212.934 Base-Backbone interact. energy: -0.973 local terms energy: -222.549088 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -65.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -660.538166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.538166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.538166 (E_RNA) where: Base-Base interactions energy: -441.644 where: short stacking energy: -195.398 Base-Backbone interact. energy: -1.230 local terms energy: -217.664577 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -29.918 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: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -477.577185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.577185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.577185 (E_RNA) where: Base-Base interactions energy: -309.371 where: short stacking energy: -146.756 Base-Backbone interact. energy: -1.358 local terms energy: -166.847525 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -29.627 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: 399 Temperature: 1.200000 Total energy: -452.601510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.601510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.601510 (E_RNA) where: Base-Base interactions energy: -284.039 where: short stacking energy: -111.950 Base-Backbone interact. energy: -1.066 local terms energy: -167.495870 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -23.256 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: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -231.546450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.546450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.546450 (E_RNA) where: Base-Base interactions energy: -79.328 where: short stacking energy: -69.751 Base-Backbone interact. energy: -0.150 local terms energy: -152.069038 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -0.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -216.716848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.716848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.716848 (E_RNA) where: Base-Base interactions energy: -83.638 where: short stacking energy: -65.694 Base-Backbone interact. energy: 2.447 local terms energy: -135.526150 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -2.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -228.823529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.823529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.823529 (E_RNA) where: Base-Base interactions energy: -102.631 where: short stacking energy: -60.652 Base-Backbone interact. energy: 1.054 local terms energy: -127.246851 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: 13.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -749.185527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.185527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.185527 (E_RNA) where: Base-Base interactions energy: -515.623 where: short stacking energy: -226.085 Base-Backbone interact. energy: -0.445 local terms energy: -233.117736 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -36.641 tors. eta vs tors. theta energy: -61.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -767.055150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.055150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.055150 (E_RNA) where: Base-Base interactions energy: -522.441 where: short stacking energy: -224.568 Base-Backbone interact. energy: -1.180 local terms energy: -243.434641 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -52.632 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -64.372 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: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -712.922388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.922388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.922388 (E_RNA) where: Base-Base interactions energy: -471.782 where: short stacking energy: -190.611 Base-Backbone interact. energy: -1.852 local terms energy: -239.287848 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -49.701 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -57.030 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: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -668.178192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.178192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.178192 (E_RNA) where: Base-Base interactions energy: -445.267 where: short stacking energy: -191.002 Base-Backbone interact. energy: -1.504 local terms energy: -221.407191 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -50.597 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: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -659.364182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.364182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.364182 (E_RNA) where: Base-Base interactions energy: -444.793 where: short stacking energy: -210.266 Base-Backbone interact. energy: -0.285 local terms energy: -214.286218 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -59.897 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: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -487.972512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.972512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.972512 (E_RNA) where: Base-Base interactions energy: -304.560 where: short stacking energy: -138.362 Base-Backbone interact. energy: -0.437 local terms energy: -182.975287 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -440.458722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.458722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.458722 (E_RNA) where: Base-Base interactions energy: -270.523 where: short stacking energy: -128.273 Base-Backbone interact. energy: -0.718 local terms energy: -169.217807 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -260.405755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.405755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.405755 (E_RNA) where: Base-Base interactions energy: -116.413 where: short stacking energy: -61.965 Base-Backbone interact. energy: -1.593 local terms energy: -142.400546 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: 1.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -231.756437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.756437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.756437 (E_RNA) where: Base-Base interactions energy: -105.004 where: short stacking energy: -64.594 Base-Backbone interact. energy: -0.246 local terms energy: -126.506135 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: 3.080 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: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -206.121657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.121657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.121657 (E_RNA) where: Base-Base interactions energy: -74.913 where: short stacking energy: -66.105 Base-Backbone interact. energy: -0.579 local terms energy: -130.630293 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: 0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -773.623017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.623017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.623017 (E_RNA) where: Base-Base interactions energy: -523.434 where: short stacking energy: -231.844 Base-Backbone interact. energy: 2.499 local terms energy: -252.687858 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -52.780 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -72.188 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: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -772.106439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.106439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.106439 (E_RNA) where: Base-Base interactions energy: -535.812 where: short stacking energy: -229.226 Base-Backbone interact. energy: -2.257 local terms energy: -234.038113 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -29.817 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: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -715.707066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.707066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.707066 (E_RNA) where: Base-Base interactions energy: -488.311 where: short stacking energy: -208.784 Base-Backbone interact. energy: -0.152 local terms energy: -227.244374 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -61.968 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: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -692.235248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.235248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.235248 (E_RNA) where: Base-Base interactions energy: -474.263 where: short stacking energy: -195.079 Base-Backbone interact. energy: -1.321 local terms energy: -216.650658 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -54.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -676.458208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.458208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.458208 (E_RNA) where: Base-Base interactions energy: -457.422 where: short stacking energy: -212.604 Base-Backbone interact. energy: -0.034 local terms energy: -219.002691 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -46.772 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -62.706 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: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -487.114352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.114352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.114352 (E_RNA) where: Base-Base interactions energy: -307.245 where: short stacking energy: -138.160 Base-Backbone interact. energy: -0.671 local terms energy: -179.198873 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -483.205872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.205872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.205872 (E_RNA) where: Base-Base interactions energy: -313.380 where: short stacking energy: -148.386 Base-Backbone interact. energy: 1.176 local terms energy: -171.001310 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -37.107 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: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -287.471353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.471353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.471353 (E_RNA) where: Base-Base interactions energy: -138.970 where: short stacking energy: -84.549 Base-Backbone interact. energy: 0.151 local terms energy: -148.652247 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -8.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -220.068528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.068528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.068528 (E_RNA) where: Base-Base interactions energy: -64.735 where: short stacking energy: -39.922 Base-Backbone interact. energy: 2.690 local terms energy: -158.023466 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: 0.437 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: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -228.367550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.367550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.367550 (E_RNA) where: Base-Base interactions energy: -93.468 where: short stacking energy: -68.196 Base-Backbone interact. energy: 0.904 local terms energy: -135.802607 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: 6.527 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: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -764.200202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.200202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.200202 (E_RNA) where: Base-Base interactions energy: -538.392 where: short stacking energy: -232.983 Base-Backbone interact. energy: -1.667 local terms energy: -224.141533 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -59.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -744.493862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.493862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.493862 (E_RNA) where: Base-Base interactions energy: -510.559 where: short stacking energy: -220.703 Base-Backbone interact. energy: 1.546 local terms energy: -235.480822 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -57.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -713.074370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.074370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.074370 (E_RNA) where: Base-Base interactions energy: -477.283 where: short stacking energy: -206.781 Base-Backbone interact. energy: -1.130 local terms energy: -234.661119 where: bonds (distance) C4'-P energy: -53.444 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -61.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -671.833951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.833951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.833951 (E_RNA) where: Base-Base interactions energy: -449.436 where: short stacking energy: -191.808 Base-Backbone interact. energy: -0.950 local terms energy: -221.448144 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -54.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -692.022942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.022942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.022942 (E_RNA) where: Base-Base interactions energy: -464.563 where: short stacking energy: -200.893 Base-Backbone interact. energy: -1.950 local terms energy: -225.509770 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -61.770 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: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -519.063434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.063434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.063434 (E_RNA) where: Base-Base interactions energy: -338.897 where: short stacking energy: -151.080 Base-Backbone interact. energy: -1.104 local terms energy: -179.062703 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -33.259 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: 402 Temperature: 1.200000 Total energy: -457.651045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.651045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.651045 (E_RNA) where: Base-Base interactions energy: -284.811 where: short stacking energy: -129.362 Base-Backbone interact. energy: -1.904 local terms energy: -170.936023 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -286.622899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.622899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.622899 (E_RNA) where: Base-Base interactions energy: -147.412 where: short stacking energy: -75.996 Base-Backbone interact. energy: -0.754 local terms energy: -138.456587 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -4.634 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: 402 Temperature: 1.300000 Total energy: -234.455352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.455352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.455352 (E_RNA) where: Base-Base interactions energy: -108.336 where: short stacking energy: -66.155 Base-Backbone interact. energy: -0.702 local terms energy: -125.417363 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -18.604 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: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -192.513421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.513421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.513421 (E_RNA) where: Base-Base interactions energy: -80.720 where: short stacking energy: -71.237 Base-Backbone interact. energy: 1.833 local terms energy: -113.626212 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: 5.869 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: 403 Temperature: 0.900000 Total energy: -760.825872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.825872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.825872 (E_RNA) where: Base-Base interactions energy: -516.163 where: short stacking energy: -209.095 Base-Backbone interact. energy: -2.358 local terms energy: -242.304847 where: bonds (distance) C4'-P energy: -50.619 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -39.953 tors. eta vs tors. theta energy: -57.333 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: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -739.725076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.725076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.725076 (E_RNA) where: Base-Base interactions energy: -501.272 where: short stacking energy: -210.856 Base-Backbone interact. energy: -1.203 local terms energy: -237.250368 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -59.490 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: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -719.182690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.182690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.182690 (E_RNA) where: Base-Base interactions energy: -481.358 where: short stacking energy: -215.197 Base-Backbone interact. energy: -0.369 local terms energy: -237.455758 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -63.144 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: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -680.972011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.972011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.972011 (E_RNA) where: Base-Base interactions energy: -445.601 where: short stacking energy: -208.458 Base-Backbone interact. energy: -0.050 local terms energy: -235.320899 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -67.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -649.482895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.482895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.482895 (E_RNA) where: Base-Base interactions energy: -452.969 where: short stacking energy: -191.360 Base-Backbone interact. energy: 3.926 local terms energy: -200.440177 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -59.895 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: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -483.587287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.587287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.587287 (E_RNA) where: Base-Base interactions energy: -323.307 where: short stacking energy: -143.775 Base-Backbone interact. energy: -1.246 local terms energy: -159.033818 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -29.868 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: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -504.404033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.404033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.404033 (E_RNA) where: Base-Base interactions energy: -332.159 where: short stacking energy: -140.654 Base-Backbone interact. energy: -1.341 local terms energy: -170.904441 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -315.546363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.546363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.546363 (E_RNA) where: Base-Base interactions energy: -165.422 where: short stacking energy: -91.449 Base-Backbone interact. energy: -0.520 local terms energy: -149.605002 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -4.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -288.661151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.661151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.661151 (E_RNA) where: Base-Base interactions energy: -151.729 where: short stacking energy: -76.321 Base-Backbone interact. energy: -1.167 local terms energy: -135.765613 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -2.870 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: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -199.241656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.241656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.241656 (E_RNA) where: Base-Base interactions energy: -87.382 where: short stacking energy: -68.613 Base-Backbone interact. energy: 1.994 local terms energy: -113.853458 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: 13.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -758.298518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.298518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.298518 (E_RNA) where: Base-Base interactions energy: -534.432 where: short stacking energy: -225.381 Base-Backbone interact. energy: -1.404 local terms energy: -222.462290 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -59.226 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: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -752.387260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.387260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.387260 (E_RNA) where: Base-Base interactions energy: -533.668 where: short stacking energy: -220.592 Base-Backbone interact. energy: -0.989 local terms energy: -217.729759 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -60.437 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: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -697.969235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.969235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.969235 (E_RNA) where: Base-Base interactions energy: -467.275 where: short stacking energy: -214.895 Base-Backbone interact. energy: -1.131 local terms energy: -229.563249 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -67.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -683.031408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.031408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.031408 (E_RNA) where: Base-Base interactions energy: -486.234 where: short stacking energy: -205.491 Base-Backbone interact. energy: 0.530 local terms energy: -197.327465 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -55.612 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: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -666.845628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.845628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.845628 (E_RNA) where: Base-Base interactions energy: -452.962 where: short stacking energy: -190.728 Base-Backbone interact. energy: -0.126 local terms energy: -213.758207 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -478.056575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.056575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.056575 (E_RNA) where: Base-Base interactions energy: -292.264 where: short stacking energy: -143.305 Base-Backbone interact. energy: 2.060 local terms energy: -187.852667 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -27.609 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: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -523.693810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.693810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.693810 (E_RNA) where: Base-Base interactions energy: -332.672 where: short stacking energy: -153.725 Base-Backbone interact. energy: -0.943 local terms energy: -190.079073 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -39.174 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: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -239.306343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.306343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.306343 (E_RNA) where: Base-Base interactions energy: -117.038 where: short stacking energy: -59.156 Base-Backbone interact. energy: 5.044 local terms energy: -127.311482 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: 6.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -263.735828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.735828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.735828 (E_RNA) where: Base-Base interactions energy: -128.810 where: short stacking energy: -74.913 Base-Backbone interact. energy: -0.461 local terms energy: -134.464710 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: 4.363 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: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -201.940037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.940037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.940037 (E_RNA) where: Base-Base interactions energy: -83.808 where: short stacking energy: -60.588 Base-Backbone interact. energy: 2.460 local terms energy: -120.591238 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -0.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -770.873990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.873990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.873990 (E_RNA) where: Base-Base interactions energy: -529.435 where: short stacking energy: -223.802 Base-Backbone interact. energy: -0.944 local terms energy: -240.495283 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -63.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -739.919665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.919665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.919665 (E_RNA) where: Base-Base interactions energy: -520.984 where: short stacking energy: -218.414 Base-Backbone interact. energy: -1.855 local terms energy: -217.080891 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -56.430 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: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -699.607467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.607467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.607467 (E_RNA) where: Base-Base interactions energy: -467.746 where: short stacking energy: -208.236 Base-Backbone interact. energy: -0.583 local terms energy: -231.278184 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -50.362 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -66.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -665.206808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.206808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.206808 (E_RNA) where: Base-Base interactions energy: -460.375 where: short stacking energy: -191.617 Base-Backbone interact. energy: -0.588 local terms energy: -204.244157 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -45.466 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: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -686.733345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.733345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.733345 (E_RNA) where: Base-Base interactions energy: -464.087 where: short stacking energy: -205.087 Base-Backbone interact. energy: -1.006 local terms energy: -221.640663 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -34.860 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: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -517.622937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.622937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.622937 (E_RNA) where: Base-Base interactions energy: -335.230 where: short stacking energy: -158.318 Base-Backbone interact. energy: -1.772 local terms energy: -180.620960 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -454.829528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.829528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.829528 (E_RNA) where: Base-Base interactions energy: -282.632 where: short stacking energy: -134.022 Base-Backbone interact. energy: -0.925 local terms energy: -171.272444 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -30.544 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: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -241.207719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.207719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.207719 (E_RNA) where: Base-Base interactions energy: -110.609 where: short stacking energy: -66.425 Base-Backbone interact. energy: 0.811 local terms energy: -131.409855 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -24.177 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: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -223.474196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.474196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.474196 (E_RNA) where: Base-Base interactions energy: -67.068 where: short stacking energy: -59.646 Base-Backbone interact. energy: -1.111 local terms energy: -155.295057 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -2.515 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: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -222.340929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.340929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.340929 (E_RNA) where: Base-Base interactions energy: -83.343 where: short stacking energy: -76.396 Base-Backbone interact. energy: -0.896 local terms energy: -138.101760 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -6.177 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: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -763.039100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.039100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.039100 (E_RNA) where: Base-Base interactions energy: -545.757 where: short stacking energy: -203.205 Base-Backbone interact. energy: -1.192 local terms energy: -216.090570 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -53.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -751.499848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.499848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.499848 (E_RNA) where: Base-Base interactions energy: -531.952 where: short stacking energy: -217.911 Base-Backbone interact. energy: -0.648 local terms energy: -218.900006 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -57.888 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: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -695.328445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.328445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.328445 (E_RNA) where: Base-Base interactions energy: -476.594 where: short stacking energy: -197.721 Base-Backbone interact. energy: -2.336 local terms energy: -216.399056 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -52.804 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: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -674.272588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.272588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.272588 (E_RNA) where: Base-Base interactions energy: -448.014 where: short stacking energy: -197.547 Base-Backbone interact. energy: -0.889 local terms energy: -225.370070 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -60.742 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: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -671.689643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.689643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.689643 (E_RNA) where: Base-Base interactions energy: -441.615 where: short stacking energy: -188.132 Base-Backbone interact. energy: -0.762 local terms energy: -229.312859 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -62.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -525.826784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.826784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.826784 (E_RNA) where: Base-Base interactions energy: -331.679 where: short stacking energy: -141.579 Base-Backbone interact. energy: 0.420 local terms energy: -194.567172 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -16.912 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: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -491.398152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.398152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.398152 (E_RNA) where: Base-Base interactions energy: -301.702 where: short stacking energy: -142.995 Base-Backbone interact. energy: -0.800 local terms energy: -188.896115 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -237.515205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.515205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.515205 (E_RNA) where: Base-Base interactions energy: -86.775 where: short stacking energy: -78.845 Base-Backbone interact. energy: -0.550 local terms energy: -150.190406 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -16.757 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: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -240.530968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.530968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.530968 (E_RNA) where: Base-Base interactions energy: -101.220 where: short stacking energy: -74.593 Base-Backbone interact. energy: -2.038 local terms energy: -137.272991 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -2.622 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: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -197.670004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.670004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.670004 (E_RNA) where: Base-Base interactions energy: -70.490 where: short stacking energy: -47.151 Base-Backbone interact. energy: -1.091 local terms energy: -126.088734 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -784.166074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.166074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.166074 (E_RNA) where: Base-Base interactions energy: -548.275 where: short stacking energy: -203.244 Base-Backbone interact. energy: -0.295 local terms energy: -235.596893 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -53.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -759.857540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.857540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.857540 (E_RNA) where: Base-Base interactions energy: -525.168 where: short stacking energy: -229.440 Base-Backbone interact. energy: 1.570 local terms energy: -236.259498 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -69.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -722.050262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.050262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.050262 (E_RNA) where: Base-Base interactions energy: -515.650 where: short stacking energy: -200.749 Base-Backbone interact. energy: 0.142 local terms energy: -206.542355 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -54.123 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -51.254 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: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -687.656196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.656196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.656196 (E_RNA) where: Base-Base interactions energy: -459.005 where: short stacking energy: -204.021 Base-Backbone interact. energy: -1.761 local terms energy: -226.890449 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -60.192 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: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -688.972511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.972511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.972511 (E_RNA) where: Base-Base interactions energy: -456.213 where: short stacking energy: -221.000 Base-Backbone interact. energy: -0.603 local terms energy: -232.156812 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -64.599 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: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -537.801699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.801699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.801699 (E_RNA) where: Base-Base interactions energy: -336.664 where: short stacking energy: -153.211 Base-Backbone interact. energy: -0.270 local terms energy: -200.867185 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -38.969 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: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -428.665218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.665218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.665218 (E_RNA) where: Base-Base interactions energy: -266.674 where: short stacking energy: -123.111 Base-Backbone interact. energy: -0.994 local terms energy: -160.996445 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -24.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -253.995097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.995097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.995097 (E_RNA) where: Base-Base interactions energy: -118.460 where: short stacking energy: -98.589 Base-Backbone interact. energy: -1.019 local terms energy: -134.515355 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -13.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -226.637981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.637981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.637981 (E_RNA) where: Base-Base interactions energy: -91.080 where: short stacking energy: -76.522 Base-Backbone interact. energy: 1.648 local terms energy: -137.205528 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -3.503 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: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -193.602200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.602200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.602200 (E_RNA) where: Base-Base interactions energy: -57.962 where: short stacking energy: -49.593 Base-Backbone interact. energy: -0.920 local terms energy: -134.719991 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: 6.396 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: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -779.604445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.604445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.604445 (E_RNA) where: Base-Base interactions energy: -531.407 where: short stacking energy: -223.165 Base-Backbone interact. energy: -1.584 local terms energy: -246.613100 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -32.476 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: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -758.405597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.405597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.405597 (E_RNA) where: Base-Base interactions energy: -531.739 where: short stacking energy: -211.430 Base-Backbone interact. energy: -0.612 local terms energy: -226.054339 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -55.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -721.055654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.055654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.055654 (E_RNA) where: Base-Base interactions energy: -494.693 where: short stacking energy: -232.647 Base-Backbone interact. energy: -1.028 local terms energy: -225.334759 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -64.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -678.177378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.177378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.177378 (E_RNA) where: Base-Base interactions energy: -460.320 where: short stacking energy: -201.435 Base-Backbone interact. energy: 2.351 local terms energy: -220.208974 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -54.249 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: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -671.659609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.659609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.659609 (E_RNA) where: Base-Base interactions energy: -458.201 where: short stacking energy: -203.355 Base-Backbone interact. energy: -1.750 local terms energy: -211.708576 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -56.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -561.432769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.432769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.432769 (E_RNA) where: Base-Base interactions energy: -369.500 where: short stacking energy: -166.112 Base-Backbone interact. energy: -1.630 local terms energy: -190.302949 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -38.443 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: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -450.131767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.131767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.131767 (E_RNA) where: Base-Base interactions energy: -270.933 where: short stacking energy: -131.402 Base-Backbone interact. energy: 0.129 local terms energy: -179.327905 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -241.924342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.924342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.924342 (E_RNA) where: Base-Base interactions energy: -105.709 where: short stacking energy: -71.168 Base-Backbone interact. energy: -0.702 local terms energy: -135.513200 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -1.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -242.437077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.437077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.437077 (E_RNA) where: Base-Base interactions energy: -111.541 where: short stacking energy: -64.339 Base-Backbone interact. energy: 3.040 local terms energy: -133.935424 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: 5.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -227.925002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.925002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.925002 (E_RNA) where: Base-Base interactions energy: -101.098 where: short stacking energy: -78.474 Base-Backbone interact. energy: -0.634 local terms energy: -126.192284 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: 1.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -775.014329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.014329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.014329 (E_RNA) where: Base-Base interactions energy: -532.562 where: short stacking energy: -227.181 Base-Backbone interact. energy: -0.568 local terms energy: -241.884839 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -46.843 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -70.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -745.422572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.422572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.422572 (E_RNA) where: Base-Base interactions energy: -504.481 where: short stacking energy: -216.215 Base-Backbone interact. energy: -0.752 local terms energy: -240.189515 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -64.898 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: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -736.456759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.456759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.456759 (E_RNA) where: Base-Base interactions energy: -513.930 where: short stacking energy: -214.647 Base-Backbone interact. energy: -2.229 local terms energy: -220.297107 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -57.532 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: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -693.853271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.853271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.853271 (E_RNA) where: Base-Base interactions energy: -458.825 where: short stacking energy: -200.380 Base-Backbone interact. energy: -1.326 local terms energy: -233.702865 where: bonds (distance) C4'-P energy: -53.007 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -60.772 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: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -666.955878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.955878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.955878 (E_RNA) where: Base-Base interactions energy: -446.919 where: short stacking energy: -187.174 Base-Backbone interact. energy: 6.237 local terms energy: -226.273546 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -54.301 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: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -566.724467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.724467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.724467 (E_RNA) where: Base-Base interactions energy: -368.147 where: short stacking energy: -173.118 Base-Backbone interact. energy: -0.423 local terms energy: -198.154478 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -47.128 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: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -423.473765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.473765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.473765 (E_RNA) where: Base-Base interactions energy: -247.281 where: short stacking energy: -127.051 Base-Backbone interact. energy: -1.569 local terms energy: -174.624051 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -23.331 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: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -231.934964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.934964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.934964 (E_RNA) where: Base-Base interactions energy: -94.453 where: short stacking energy: -84.381 Base-Backbone interact. energy: 2.978 local terms energy: -140.459296 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: 2.768 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: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -212.897536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.897536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.897536 (E_RNA) where: Base-Base interactions energy: -64.669 where: short stacking energy: -55.935 Base-Backbone interact. energy: -0.565 local terms energy: -147.663962 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -3.642 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: 409 Temperature: 1.350000 Total energy: -197.416501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.416501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.416501 (E_RNA) where: Base-Base interactions energy: -57.840 where: short stacking energy: -46.222 Base-Backbone interact. energy: -0.620 local terms energy: -138.956686 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -759.764251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.764251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.764251 (E_RNA) where: Base-Base interactions energy: -518.100 where: short stacking energy: -232.439 Base-Backbone interact. energy: -1.473 local terms energy: -240.191436 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -70.693 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: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -741.350765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.350765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.350765 (E_RNA) where: Base-Base interactions energy: -496.687 where: short stacking energy: -212.762 Base-Backbone interact. energy: 0.660 local terms energy: -245.323779 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -63.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -737.772768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.772768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.772768 (E_RNA) where: Base-Base interactions energy: -523.464 where: short stacking energy: -214.490 Base-Backbone interact. energy: -1.548 local terms energy: -212.760785 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -55.071 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -61.579 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: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -674.137689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.137689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.137689 (E_RNA) where: Base-Base interactions energy: -451.402 where: short stacking energy: -197.064 Base-Backbone interact. energy: -1.422 local terms energy: -221.313836 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -59.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -659.572596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.572596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.572596 (E_RNA) where: Base-Base interactions energy: -438.246 where: short stacking energy: -175.657 Base-Backbone interact. energy: -2.002 local terms energy: -219.324482 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -52.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -573.897266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.897266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.897266 (E_RNA) where: Base-Base interactions energy: -381.061 where: short stacking energy: -163.664 Base-Backbone interact. energy: -2.423 local terms energy: -190.413112 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -41.040 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: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -461.130664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.130664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.130664 (E_RNA) where: Base-Base interactions energy: -277.739 where: short stacking energy: -130.554 Base-Backbone interact. energy: -0.386 local terms energy: -183.005624 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -25.888 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: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -244.990221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.990221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.990221 (E_RNA) where: Base-Base interactions energy: -104.925 where: short stacking energy: -84.192 Base-Backbone interact. energy: 2.847 local terms energy: -142.911370 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -12.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -217.423264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.423264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.423264 (E_RNA) where: Base-Base interactions energy: -79.135 where: short stacking energy: -72.297 Base-Backbone interact. energy: -0.161 local terms energy: -138.127319 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -26.549 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: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -214.898623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.898623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.898623 (E_RNA) where: Base-Base interactions energy: -88.023 where: short stacking energy: -61.745 Base-Backbone interact. energy: 0.380 local terms energy: -127.255593 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: 1.263 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: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -760.149926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.149926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.149926 (E_RNA) where: Base-Base interactions energy: -526.257 where: short stacking energy: -228.053 Base-Backbone interact. energy: -0.821 local terms energy: -233.071928 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -60.663 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: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -732.049405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.049405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.049405 (E_RNA) where: Base-Base interactions energy: -501.024 where: short stacking energy: -209.736 Base-Backbone interact. energy: -0.215 local terms energy: -230.809942 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -37.798 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: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -734.809442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.809442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.809442 (E_RNA) where: Base-Base interactions energy: -504.041 where: short stacking energy: -209.555 Base-Backbone interact. energy: -0.309 local terms energy: -230.459392 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -58.242 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: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -675.371992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.371992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.371992 (E_RNA) where: Base-Base interactions energy: -449.756 where: short stacking energy: -195.707 Base-Backbone interact. energy: -0.287 local terms energy: -225.328217 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -30.418 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: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -666.920372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.920372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.920372 (E_RNA) where: Base-Base interactions energy: -468.028 where: short stacking energy: -177.717 Base-Backbone interact. energy: -1.055 local terms energy: -197.837780 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -48.864 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: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -531.582553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.582553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.582553 (E_RNA) where: Base-Base interactions energy: -344.827 where: short stacking energy: -146.378 Base-Backbone interact. energy: -0.712 local terms energy: -186.043687 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -444.800221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.800221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.800221 (E_RNA) where: Base-Base interactions energy: -284.554 where: short stacking energy: -130.201 Base-Backbone interact. energy: -2.249 local terms energy: -157.997477 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -13.443 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: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -226.946191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.946191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.946191 (E_RNA) where: Base-Base interactions energy: -94.042 where: short stacking energy: -88.700 Base-Backbone interact. energy: -0.532 local terms energy: -132.372322 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -12.250 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: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -216.300531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.300531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.300531 (E_RNA) where: Base-Base interactions energy: -73.435 where: short stacking energy: -54.043 Base-Backbone interact. energy: 0.901 local terms energy: -143.766004 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -1.031 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: 411 Temperature: 1.350000 Total energy: -203.765480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.765480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.765480 (E_RNA) where: Base-Base interactions energy: -67.129 where: short stacking energy: -58.970 Base-Backbone interact. energy: 0.098 local terms energy: -136.734409 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -38.819 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: 0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -754.568698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.568698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.568698 (E_RNA) where: Base-Base interactions energy: -522.518 where: short stacking energy: -217.827 Base-Backbone interact. energy: -1.189 local terms energy: -230.862060 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -64.284 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: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -738.831195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.831195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.831195 (E_RNA) where: Base-Base interactions energy: -506.600 where: short stacking energy: -222.462 Base-Backbone interact. energy: -0.172 local terms energy: -232.059732 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -62.332 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: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -721.037285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.037285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.037285 (E_RNA) where: Base-Base interactions energy: -495.152 where: short stacking energy: -197.575 Base-Backbone interact. energy: -0.630 local terms energy: -225.255552 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -57.633 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: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -696.847186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.847186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.847186 (E_RNA) where: Base-Base interactions energy: -473.183 where: short stacking energy: -225.452 Base-Backbone interact. energy: 1.497 local terms energy: -225.160859 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -65.038 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: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -643.368108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.368108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.368108 (E_RNA) where: Base-Base interactions energy: -438.363 where: short stacking energy: -170.315 Base-Backbone interact. energy: -1.464 local terms energy: -203.541108 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -40.667 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: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -557.251482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.251482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.251482 (E_RNA) where: Base-Base interactions energy: -356.222 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.671 local terms energy: -200.358647 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -452.340370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.340370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.340370 (E_RNA) where: Base-Base interactions energy: -275.050 where: short stacking energy: -128.066 Base-Backbone interact. energy: -1.884 local terms energy: -175.406551 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -258.719335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.719335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.719335 (E_RNA) where: Base-Base interactions energy: -127.302 where: short stacking energy: -95.118 Base-Backbone interact. energy: -1.490 local terms energy: -129.926892 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -5.566 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: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -234.522125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.522125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.522125 (E_RNA) where: Base-Base interactions energy: -106.112 where: short stacking energy: -82.180 Base-Backbone interact. energy: -1.305 local terms energy: -127.105143 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -0.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -206.607922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.607922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.607922 (E_RNA) where: Base-Base interactions energy: -76.184 where: short stacking energy: -71.655 Base-Backbone interact. energy: -0.386 local terms energy: -130.037931 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -6.538 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: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -761.741078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.741078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.741078 (E_RNA) where: Base-Base interactions energy: -520.273 where: short stacking energy: -235.653 Base-Backbone interact. energy: -0.528 local terms energy: -240.940373 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -66.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -744.478421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.478421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.478421 (E_RNA) where: Base-Base interactions energy: -511.940 where: short stacking energy: -210.295 Base-Backbone interact. energy: 0.380 local terms energy: -232.918168 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -62.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -731.469779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.469779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.469779 (E_RNA) where: Base-Base interactions energy: -495.530 where: short stacking energy: -214.149 Base-Backbone interact. energy: -0.050 local terms energy: -235.889637 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -61.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -696.247615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.247615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.247615 (E_RNA) where: Base-Base interactions energy: -467.757 where: short stacking energy: -197.912 Base-Backbone interact. energy: -0.549 local terms energy: -227.941808 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -64.150 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: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -667.559321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.559321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.559321 (E_RNA) where: Base-Base interactions energy: -459.966 where: short stacking energy: -195.000 Base-Backbone interact. energy: -2.003 local terms energy: -205.590290 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -39.379 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -45.968 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: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -545.245858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.245858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.245858 (E_RNA) where: Base-Base interactions energy: -345.028 where: short stacking energy: -155.941 Base-Backbone interact. energy: -2.868 local terms energy: -197.349698 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -473.501049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.501049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.501049 (E_RNA) where: Base-Base interactions energy: -290.135 where: short stacking energy: -145.684 Base-Backbone interact. energy: -1.770 local terms energy: -181.595859 where: bonds (distance) C4'-P energy: -47.519 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -24.834 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: 413 Temperature: 1.250000 Total energy: -228.349441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.349441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.349441 (E_RNA) where: Base-Base interactions energy: -110.461 where: short stacking energy: -94.124 Base-Backbone interact. energy: -1.784 local terms energy: -116.103579 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: 0.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -218.010768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.010768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.010768 (E_RNA) where: Base-Base interactions energy: -79.992 where: short stacking energy: -79.770 Base-Backbone interact. energy: -0.947 local terms energy: -137.072568 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -19.269 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: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -207.204044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.204044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.204044 (E_RNA) where: Base-Base interactions energy: -86.833 where: short stacking energy: -56.615 Base-Backbone interact. energy: 0.709 local terms energy: -121.080256 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: 6.204 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: 414 Temperature: 0.900000 Total energy: -754.705028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.705028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.705028 (E_RNA) where: Base-Base interactions energy: -519.249 where: short stacking energy: -234.556 Base-Backbone interact. energy: -1.555 local terms energy: -233.901256 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -62.674 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: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -756.864983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.864983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.864983 (E_RNA) where: Base-Base interactions energy: -529.913 where: short stacking energy: -235.313 Base-Backbone interact. energy: -0.735 local terms energy: -226.217321 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -63.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -712.760375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.760375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.760375 (E_RNA) where: Base-Base interactions energy: -472.124 where: short stacking energy: -214.720 Base-Backbone interact. energy: -0.477 local terms energy: -240.158833 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -64.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -704.703428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.703428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.703428 (E_RNA) where: Base-Base interactions energy: -473.181 where: short stacking energy: -216.452 Base-Backbone interact. energy: -1.708 local terms energy: -229.814221 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -65.379 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: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -641.786664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.786664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.786664 (E_RNA) where: Base-Base interactions energy: -441.044 where: short stacking energy: -167.026 Base-Backbone interact. energy: 0.482 local terms energy: -201.224302 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -41.024 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: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -575.451969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.451969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.451969 (E_RNA) where: Base-Base interactions energy: -366.823 where: short stacking energy: -165.270 Base-Backbone interact. energy: -0.678 local terms energy: -207.950577 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -47.878 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: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -467.624919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.624919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.624919 (E_RNA) where: Base-Base interactions energy: -300.156 where: short stacking energy: -124.808 Base-Backbone interact. energy: -0.738 local terms energy: -166.730499 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -32.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -255.228395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.228395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.228395 (E_RNA) where: Base-Base interactions energy: -101.524 where: short stacking energy: -78.688 Base-Backbone interact. energy: 0.460 local terms energy: -154.164356 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: 1.877 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: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -230.435278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.435278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.435278 (E_RNA) where: Base-Base interactions energy: -88.342 where: short stacking energy: -68.878 Base-Backbone interact. energy: 2.018 local terms energy: -144.111414 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -0.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -192.815981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.815981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.815981 (E_RNA) where: Base-Base interactions energy: -81.292 where: short stacking energy: -50.858 Base-Backbone interact. energy: -0.288 local terms energy: -111.235716 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: 4.580 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: 415 Temperature: 0.900000 Total energy: -744.966190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.966190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.966190 (E_RNA) where: Base-Base interactions energy: -496.134 where: short stacking energy: -230.578 Base-Backbone interact. energy: -0.053 local terms energy: -248.779306 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -67.290 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: 415 Temperature: 0.950000 Total energy: -756.213941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.213941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.213941 (E_RNA) where: Base-Base interactions energy: -526.950 where: short stacking energy: -237.576 Base-Backbone interact. energy: -0.727 local terms energy: -228.537658 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -71.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -696.788291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.788291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.788291 (E_RNA) where: Base-Base interactions energy: -460.042 where: short stacking energy: -210.326 Base-Backbone interact. energy: 0.304 local terms energy: -237.050654 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -54.172 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -59.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -674.924514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.924514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.924514 (E_RNA) where: Base-Base interactions energy: -477.915 where: short stacking energy: -199.323 Base-Backbone interact. energy: 1.456 local terms energy: -198.465344 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -50.828 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: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -609.584820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.584820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.584820 (E_RNA) where: Base-Base interactions energy: -429.312 where: short stacking energy: -158.105 Base-Backbone interact. energy: 0.436 local terms energy: -180.708260 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -28.733 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: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -544.780741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.780741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.780741 (E_RNA) where: Base-Base interactions energy: -363.812 where: short stacking energy: -148.261 Base-Backbone interact. energy: 1.574 local terms energy: -182.543169 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -41.514 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: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -452.882470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.882470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.882470 (E_RNA) where: Base-Base interactions energy: -255.022 where: short stacking energy: -116.461 Base-Backbone interact. energy: -1.678 local terms energy: -196.182394 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -23.935 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: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -252.991911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.991911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.991911 (E_RNA) where: Base-Base interactions energy: -125.466 where: short stacking energy: -86.791 Base-Backbone interact. energy: 0.327 local terms energy: -127.853350 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -15.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -222.501161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.501161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.501161 (E_RNA) where: Base-Base interactions energy: -85.285 where: short stacking energy: -66.126 Base-Backbone interact. energy: 0.123 local terms energy: -137.339506 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: 0.021 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: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -199.952330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.952330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.952330 (E_RNA) where: Base-Base interactions energy: -76.696 where: short stacking energy: -56.369 Base-Backbone interact. energy: -1.560 local terms energy: -121.696697 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: 14.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -777.335850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.335850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.335850 (E_RNA) where: Base-Base interactions energy: -541.997 where: short stacking energy: -240.066 Base-Backbone interact. energy: 0.648 local terms energy: -235.986448 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -70.033 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: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -739.028022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.028022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.028022 (E_RNA) where: Base-Base interactions energy: -500.709 where: short stacking energy: -209.707 Base-Backbone interact. energy: -0.288 local terms energy: -238.031064 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -58.275 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: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -714.387773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.387773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.387773 (E_RNA) where: Base-Base interactions energy: -483.808 where: short stacking energy: -190.056 Base-Backbone interact. energy: -0.497 local terms energy: -230.083245 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -54.253 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -54.557 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: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -698.745558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.745558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.745558 (E_RNA) where: Base-Base interactions energy: -467.052 where: short stacking energy: -207.905 Base-Backbone interact. energy: -1.765 local terms energy: -229.928751 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -66.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -603.330956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.330956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.330956 (E_RNA) where: Base-Base interactions energy: -406.955 where: short stacking energy: -177.494 Base-Backbone interact. energy: 1.044 local terms energy: -197.419886 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -39.916 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: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -567.981124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.981124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.981124 (E_RNA) where: Base-Base interactions energy: -373.908 where: short stacking energy: -167.228 Base-Backbone interact. energy: -1.359 local terms energy: -192.713545 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -47.854 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: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -432.767621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.767621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.767621 (E_RNA) where: Base-Base interactions energy: -269.914 where: short stacking energy: -126.077 Base-Backbone interact. energy: 0.516 local terms energy: -163.369878 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -31.191 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: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -284.572090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.572090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.572090 (E_RNA) where: Base-Base interactions energy: -142.379 where: short stacking energy: -88.439 Base-Backbone interact. energy: 2.251 local terms energy: -144.444005 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: 0.462 tors. eta vs tors. theta energy: -15.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -220.372833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.372833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.372833 (E_RNA) where: Base-Base interactions energy: -82.702 where: short stacking energy: -59.768 Base-Backbone interact. energy: 0.281 local terms energy: -137.951733 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -0.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -212.118343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.118343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.118343 (E_RNA) where: Base-Base interactions energy: -93.766 where: short stacking energy: -75.323 Base-Backbone interact. energy: 2.795 local terms energy: -121.147603 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -8.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -765.189209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.189209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.189209 (E_RNA) where: Base-Base interactions energy: -534.282 where: short stacking energy: -241.908 Base-Backbone interact. energy: -0.666 local terms energy: -230.241626 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -68.517 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: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -741.592431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.592431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.592431 (E_RNA) where: Base-Base interactions energy: -509.015 where: short stacking energy: -220.052 Base-Backbone interact. energy: 0.204 local terms energy: -232.782039 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -58.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -733.730396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.730396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.730396 (E_RNA) where: Base-Base interactions energy: -516.112 where: short stacking energy: -210.428 Base-Backbone interact. energy: -2.391 local terms energy: -215.228160 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -60.915 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: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -622.385699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.385699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.385699 (E_RNA) where: Base-Base interactions energy: -427.199 where: short stacking energy: -177.405 Base-Backbone interact. energy: -0.934 local terms energy: -194.253110 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -37.899 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: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -659.739221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.739221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.739221 (E_RNA) where: Base-Base interactions energy: -433.704 where: short stacking energy: -201.035 Base-Backbone interact. energy: -1.114 local terms energy: -224.920954 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -54.726 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -58.016 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: 417 Temperature: 1.150000 Total energy: -527.332613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.332613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.332613 (E_RNA) where: Base-Base interactions energy: -339.866 where: short stacking energy: -166.626 Base-Backbone interact. energy: 0.726 local terms energy: -188.193436 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -430.574869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.574869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.574869 (E_RNA) where: Base-Base interactions energy: -240.380 where: short stacking energy: -135.068 Base-Backbone interact. energy: 0.941 local terms energy: -191.136065 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -36.292 tors. eta vs tors. theta energy: -24.866 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: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -256.254659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.254659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.254659 (E_RNA) where: Base-Base interactions energy: -127.165 where: short stacking energy: -86.557 Base-Backbone interact. energy: 1.850 local terms energy: -130.939807 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: 1.040 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: 417 Temperature: 1.300000 Total energy: -217.118645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.118645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.118645 (E_RNA) where: Base-Base interactions energy: -79.787 where: short stacking energy: -72.603 Base-Backbone interact. energy: -0.675 local terms energy: -136.657048 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: 4.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -225.712389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.712389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.712389 (E_RNA) where: Base-Base interactions energy: -110.786 where: short stacking energy: -63.582 Base-Backbone interact. energy: 0.451 local terms energy: -115.377370 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: 5.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -753.217689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.217689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.217689 (E_RNA) where: Base-Base interactions energy: -517.154 where: short stacking energy: -228.841 Base-Backbone interact. energy: -0.714 local terms energy: -235.349430 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -64.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -759.013201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.013201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.013201 (E_RNA) where: Base-Base interactions energy: -514.598 where: short stacking energy: -222.557 Base-Backbone interact. energy: -1.006 local terms energy: -243.409838 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -52.101 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -70.861 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: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -710.291234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.291234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.291234 (E_RNA) where: Base-Base interactions energy: -490.193 where: short stacking energy: -216.784 Base-Backbone interact. energy: -2.535 local terms energy: -217.562413 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -53.340 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: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -662.705405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.705405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.705405 (E_RNA) where: Base-Base interactions energy: -458.162 where: short stacking energy: -194.153 Base-Backbone interact. energy: -1.472 local terms energy: -203.070852 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -52.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -643.394355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.394355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.394355 (E_RNA) where: Base-Base interactions energy: -435.124 where: short stacking energy: -199.413 Base-Backbone interact. energy: -0.192 local terms energy: -208.078818 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -54.629 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: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -519.428907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.428907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.428907 (E_RNA) where: Base-Base interactions energy: -340.773 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.770 local terms energy: -177.886220 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -415.292608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.292608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.292608 (E_RNA) where: Base-Base interactions energy: -238.723 where: short stacking energy: -116.705 Base-Backbone interact. energy: -2.172 local terms energy: -174.397328 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -24.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -282.729496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.729496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.729496 (E_RNA) where: Base-Base interactions energy: -145.838 where: short stacking energy: -80.101 Base-Backbone interact. energy: -1.221 local terms energy: -135.670593 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -9.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -236.150671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.150671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.150671 (E_RNA) where: Base-Base interactions energy: -127.566 where: short stacking energy: -83.428 Base-Backbone interact. energy: 1.919 local terms energy: -110.504093 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -5.338 tors. eta vs tors. theta energy: 4.985 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: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -244.435247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.435247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.435247 (E_RNA) where: Base-Base interactions energy: -123.539 where: short stacking energy: -54.974 Base-Backbone interact. energy: -1.641 local terms energy: -119.255383 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: 2.917 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: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -750.413535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.413535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.413535 (E_RNA) where: Base-Base interactions energy: -511.346 where: short stacking energy: -226.758 Base-Backbone interact. energy: -0.208 local terms energy: -238.859321 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -64.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -741.429944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.429944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.429944 (E_RNA) where: Base-Base interactions energy: -514.919 where: short stacking energy: -222.883 Base-Backbone interact. energy: -0.836 local terms energy: -225.674518 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -65.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -707.898187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.898187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.898187 (E_RNA) where: Base-Base interactions energy: -489.222 where: short stacking energy: -220.547 Base-Backbone interact. energy: -1.047 local terms energy: -217.629023 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -56.202 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: 419 Temperature: 1.050000 Total energy: -690.489898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.489898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.489898 (E_RNA) where: Base-Base interactions energy: -466.528 where: short stacking energy: -225.786 Base-Backbone interact. energy: -0.421 local terms energy: -223.540479 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -70.308 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: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -631.837942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.837942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.837942 (E_RNA) where: Base-Base interactions energy: -418.164 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.938 local terms energy: -212.735908 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -56.192 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: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -547.675097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.675097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.675097 (E_RNA) where: Base-Base interactions energy: -352.237 where: short stacking energy: -168.807 Base-Backbone interact. energy: 1.987 local terms energy: -197.424441 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -419.635935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.635935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.635935 (E_RNA) where: Base-Base interactions energy: -259.563 where: short stacking energy: -134.748 Base-Backbone interact. energy: 1.349 local terms energy: -161.422587 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -23.136 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: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -255.053760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.053760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.053760 (E_RNA) where: Base-Base interactions energy: -130.870 where: short stacking energy: -79.872 Base-Backbone interact. energy: 0.967 local terms energy: -125.150957 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: -1.288 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: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -249.169752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.169752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.169752 (E_RNA) where: Base-Base interactions energy: -122.724 where: short stacking energy: -81.332 Base-Backbone interact. energy: 6.641 local terms energy: -133.086620 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -2.698 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: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -209.040944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.040944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.040944 (E_RNA) where: Base-Base interactions energy: -101.504 where: short stacking energy: -61.368 Base-Backbone interact. energy: -0.348 local terms energy: -107.189435 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: 9.985 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: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -759.012318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.012318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.012318 (E_RNA) where: Base-Base interactions energy: -517.419 where: short stacking energy: -201.003 Base-Backbone interact. energy: -2.020 local terms energy: -239.574203 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -53.845 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -62.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -763.488475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.488475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.488475 (E_RNA) where: Base-Base interactions energy: -522.461 where: short stacking energy: -232.125 Base-Backbone interact. energy: -0.909 local terms energy: -240.118938 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -73.304 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: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -677.584629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.584629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.584629 (E_RNA) where: Base-Base interactions energy: -464.772 where: short stacking energy: -207.442 Base-Backbone interact. energy: 1.204 local terms energy: -214.016358 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -52.392 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: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -663.295948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.295948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.295948 (E_RNA) where: Base-Base interactions energy: -445.745 where: short stacking energy: -205.511 Base-Backbone interact. energy: -0.454 local terms energy: -217.097030 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -63.702 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: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -555.681267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.681267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.681267 (E_RNA) where: Base-Base interactions energy: -353.562 where: short stacking energy: -159.864 Base-Backbone interact. energy: -1.116 local terms energy: -201.003432 where: bonds (distance) C4'-P energy: -50.469 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -48.936 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -595.669414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.669414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.669414 (E_RNA) where: Base-Base interactions energy: -419.028 where: short stacking energy: -172.726 Base-Backbone interact. energy: 0.452 local terms energy: -177.093571 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -397.926929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.926929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.926929 (E_RNA) where: Base-Base interactions energy: -242.177 where: short stacking energy: -117.391 Base-Backbone interact. energy: -0.365 local terms energy: -155.384929 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -14.132 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: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -270.509304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.509304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.509304 (E_RNA) where: Base-Base interactions energy: -114.358 where: short stacking energy: -72.513 Base-Backbone interact. energy: -1.074 local terms energy: -155.077463 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -8.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -278.564831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.564831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.564831 (E_RNA) where: Base-Base interactions energy: -141.823 where: short stacking energy: -93.635 Base-Backbone interact. energy: 2.429 local terms energy: -139.171033 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -4.601 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: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -229.926834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.926834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.926834 (E_RNA) where: Base-Base interactions energy: -104.123 where: short stacking energy: -69.070 Base-Backbone interact. energy: 1.808 local terms energy: -127.611546 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -3.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -764.952396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.952396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.952396 (E_RNA) where: Base-Base interactions energy: -528.295 where: short stacking energy: -214.484 Base-Backbone interact. energy: -2.189 local terms energy: -234.467692 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -48.433 flat angles P-C4'-P energy: -29.757 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: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -755.984686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.984686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.984686 (E_RNA) where: Base-Base interactions energy: -517.589 where: short stacking energy: -233.687 Base-Backbone interact. energy: -1.123 local terms energy: -237.273024 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -67.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -689.838840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.838840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.838840 (E_RNA) where: Base-Base interactions energy: -482.054 where: short stacking energy: -207.517 Base-Backbone interact. energy: -1.262 local terms energy: -206.523445 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -56.207 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: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -673.114950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.114950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.114950 (E_RNA) where: Base-Base interactions energy: -458.029 where: short stacking energy: -211.686 Base-Backbone interact. energy: -1.218 local terms energy: -213.868159 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -63.146 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: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -586.313042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.313042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.313042 (E_RNA) where: Base-Base interactions energy: -389.218 where: short stacking energy: -178.820 Base-Backbone interact. energy: 2.433 local terms energy: -199.528137 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -639.448147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.448147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.448147 (E_RNA) where: Base-Base interactions energy: -424.866 where: short stacking energy: -189.782 Base-Backbone interact. energy: 0.452 local terms energy: -215.034456 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -55.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -416.804590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.804590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.804590 (E_RNA) where: Base-Base interactions energy: -256.565 where: short stacking energy: -121.669 Base-Backbone interact. energy: -0.166 local terms energy: -160.073536 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -22.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -262.676727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.676727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.676727 (E_RNA) where: Base-Base interactions energy: -128.636 where: short stacking energy: -77.484 Base-Backbone interact. energy: 0.486 local terms energy: -134.527019 where: bonds (distance) C4'-P energy: -49.060 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: 4.372 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: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -278.308157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.308157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.308157 (E_RNA) where: Base-Base interactions energy: -127.226 where: short stacking energy: -69.707 Base-Backbone interact. energy: 0.113 local terms energy: -151.195746 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: 3.615 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: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -210.085675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.085675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.085675 (E_RNA) where: Base-Base interactions energy: -87.287 where: short stacking energy: -65.538 Base-Backbone interact. energy: -0.834 local terms energy: -121.964656 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: 3.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -763.526287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.526287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.526287 (E_RNA) where: Base-Base interactions energy: -525.925 where: short stacking energy: -223.975 Base-Backbone interact. energy: 4.403 local terms energy: -242.004132 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -63.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -746.908891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.908891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.908891 (E_RNA) where: Base-Base interactions energy: -514.641 where: short stacking energy: -237.028 Base-Backbone interact. energy: -0.465 local terms energy: -231.803207 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -51.919 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -71.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -698.272277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.272277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.272277 (E_RNA) where: Base-Base interactions energy: -467.137 where: short stacking energy: -195.011 Base-Backbone interact. energy: -0.927 local terms energy: -230.207847 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -59.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -650.478430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.478430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.478430 (E_RNA) where: Base-Base interactions energy: -437.714 where: short stacking energy: -196.861 Base-Backbone interact. energy: -0.543 local terms energy: -212.220720 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -636.031327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.031327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.031327 (E_RNA) where: Base-Base interactions energy: -435.799 where: short stacking energy: -198.454 Base-Backbone interact. energy: -0.437 local terms energy: -199.794617 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -531.227139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.227139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.227139 (E_RNA) where: Base-Base interactions energy: -348.382 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.466 local terms energy: -182.378816 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -36.632 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: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -401.397146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.397146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.397146 (E_RNA) where: Base-Base interactions energy: -227.376 where: short stacking energy: -106.659 Base-Backbone interact. energy: -1.332 local terms energy: -172.689309 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -17.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -232.386724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.386724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.386724 (E_RNA) where: Base-Base interactions energy: -89.960 where: short stacking energy: -74.084 Base-Backbone interact. energy: -0.328 local terms energy: -142.099194 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -7.111 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: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -272.398397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.398397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.398397 (E_RNA) where: Base-Base interactions energy: -155.492 where: short stacking energy: -68.701 Base-Backbone interact. energy: -0.771 local terms energy: -116.135370 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -18.823 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: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -195.227688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.227688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.227688 (E_RNA) where: Base-Base interactions energy: -73.472 where: short stacking energy: -71.609 Base-Backbone interact. energy: 1.583 local terms energy: -123.338662 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: 1.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -771.628005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.628005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.628005 (E_RNA) where: Base-Base interactions energy: -525.751 where: short stacking energy: -221.460 Base-Backbone interact. energy: -3.307 local terms energy: -242.569118 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -66.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -738.214462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.214462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.214462 (E_RNA) where: Base-Base interactions energy: -494.380 where: short stacking energy: -210.495 Base-Backbone interact. energy: -0.202 local terms energy: -243.632215 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -36.292 tors. eta vs tors. theta energy: -67.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -710.693987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.693987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.693987 (E_RNA) where: Base-Base interactions energy: -485.111 where: short stacking energy: -205.750 Base-Backbone interact. energy: 1.321 local terms energy: -226.904069 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -66.564 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: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -664.934902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.934902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.934902 (E_RNA) where: Base-Base interactions energy: -437.351 where: short stacking energy: -208.237 Base-Backbone interact. energy: -0.459 local terms energy: -227.125226 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -52.790 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -58.429 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: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -633.733448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.733448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.733448 (E_RNA) where: Base-Base interactions energy: -437.933 where: short stacking energy: -183.846 Base-Backbone interact. energy: -3.224 local terms energy: -192.576938 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -576.434603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.434603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.434603 (E_RNA) where: Base-Base interactions energy: -376.135 where: short stacking energy: -176.432 Base-Backbone interact. energy: -2.073 local terms energy: -198.226649 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -422.019864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.019864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.019864 (E_RNA) where: Base-Base interactions energy: -239.046 where: short stacking energy: -125.561 Base-Backbone interact. energy: -0.741 local terms energy: -182.232029 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -28.812 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: 423 Temperature: 1.250000 Total energy: -327.464494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.464494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.464494 (E_RNA) where: Base-Base interactions energy: -185.659 where: short stacking energy: -105.900 Base-Backbone interact. energy: -0.069 local terms energy: -141.736692 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -12.669 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: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -207.802290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.802290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.802290 (E_RNA) where: Base-Base interactions energy: -57.441 where: short stacking energy: -44.152 Base-Backbone interact. energy: -1.068 local terms energy: -149.294014 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: 2.249 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: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -220.357139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.357139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.357139 (E_RNA) where: Base-Base interactions energy: -101.102 where: short stacking energy: -63.364 Base-Backbone interact. energy: 2.114 local terms energy: -121.368597 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: 4.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -772.128044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.128044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.128044 (E_RNA) where: Base-Base interactions energy: -534.112 where: short stacking energy: -216.132 Base-Backbone interact. energy: -1.586 local terms energy: -236.430109 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -66.249 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: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -729.964588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.964588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.964588 (E_RNA) where: Base-Base interactions energy: -502.821 where: short stacking energy: -212.622 Base-Backbone interact. energy: -1.421 local terms energy: -225.722502 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -48.808 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -59.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -723.716062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.716062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.716062 (E_RNA) where: Base-Base interactions energy: -501.264 where: short stacking energy: -200.902 Base-Backbone interact. energy: -1.399 local terms energy: -221.052832 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -55.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -688.521814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.521814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.521814 (E_RNA) where: Base-Base interactions energy: -445.400 where: short stacking energy: -216.166 Base-Backbone interact. energy: -0.184 local terms energy: -242.937995 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -66.161 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: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -651.331076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.331076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.331076 (E_RNA) where: Base-Base interactions energy: -437.928 where: short stacking energy: -188.451 Base-Backbone interact. energy: -2.879 local terms energy: -210.524311 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -53.042 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: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -587.200697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.200697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.200697 (E_RNA) where: Base-Base interactions energy: -395.212 where: short stacking energy: -177.216 Base-Backbone interact. energy: -0.957 local terms energy: -191.031359 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -401.244313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.244313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.244313 (E_RNA) where: Base-Base interactions energy: -229.477 where: short stacking energy: -117.813 Base-Backbone interact. energy: -1.508 local terms energy: -170.258663 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -16.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -300.733259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.733259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.733259 (E_RNA) where: Base-Base interactions energy: -158.910 where: short stacking energy: -103.542 Base-Backbone interact. energy: -0.587 local terms energy: -141.236863 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -12.149 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: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -233.213033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.213033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.213033 (E_RNA) where: Base-Base interactions energy: -113.660 where: short stacking energy: -70.368 Base-Backbone interact. energy: -0.861 local terms energy: -118.692516 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: 4.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -203.629340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.629340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.629340 (E_RNA) where: Base-Base interactions energy: -65.791 where: short stacking energy: -65.791 Base-Backbone interact. energy: -0.401 local terms energy: -137.436893 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -3.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -775.909233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.909233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.909233 (E_RNA) where: Base-Base interactions energy: -543.925 where: short stacking energy: -225.963 Base-Backbone interact. energy: -2.090 local terms energy: -229.894330 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -66.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -736.090327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.090327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.090327 (E_RNA) where: Base-Base interactions energy: -490.948 where: short stacking energy: -222.489 Base-Backbone interact. energy: -0.796 local terms energy: -244.346790 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -54.705 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -69.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -708.379831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.379831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.379831 (E_RNA) where: Base-Base interactions energy: -490.665 where: short stacking energy: -204.211 Base-Backbone interact. energy: 1.285 local terms energy: -219.000280 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -58.968 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: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -664.883502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.883502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.883502 (E_RNA) where: Base-Base interactions energy: -462.834 where: short stacking energy: -179.108 Base-Backbone interact. energy: -2.111 local terms energy: -199.938452 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -681.396962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.396962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.396962 (E_RNA) where: Base-Base interactions energy: -452.903 where: short stacking energy: -198.585 Base-Backbone interact. energy: -0.421 local terms energy: -228.073279 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -60.426 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: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -586.195602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.195602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.195602 (E_RNA) where: Base-Base interactions energy: -393.915 where: short stacking energy: -166.816 Base-Backbone interact. energy: -2.594 local terms energy: -189.686570 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -49.914 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: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -381.366994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.366994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.366994 (E_RNA) where: Base-Base interactions energy: -216.179 where: short stacking energy: -117.460 Base-Backbone interact. energy: 1.496 local terms energy: -166.684160 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -26.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -325.545048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.545048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.545048 (E_RNA) where: Base-Base interactions energy: -170.101 where: short stacking energy: -102.086 Base-Backbone interact. energy: -0.709 local terms energy: -154.735696 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -15.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -241.892675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.892675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.892675 (E_RNA) where: Base-Base interactions energy: -101.600 where: short stacking energy: -66.972 Base-Backbone interact. energy: -1.495 local terms energy: -138.797027 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -1.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -198.497555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.497555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.497555 (E_RNA) where: Base-Base interactions energy: -81.364 where: short stacking energy: -52.881 Base-Backbone interact. energy: -0.867 local terms energy: -116.266721 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: 10.934 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: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -782.814132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.814132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.814132 (E_RNA) where: Base-Base interactions energy: -531.216 where: short stacking energy: -234.531 Base-Backbone interact. energy: -0.175 local terms energy: -251.422720 where: bonds (distance) C4'-P energy: -50.385 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -67.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -757.181078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.181078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.181078 (E_RNA) where: Base-Base interactions energy: -510.359 where: short stacking energy: -226.917 Base-Backbone interact. energy: -1.672 local terms energy: -245.149920 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -72.213 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: 426 Temperature: 1.000000 Total energy: -706.912114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.912114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.912114 (E_RNA) where: Base-Base interactions energy: -486.216 where: short stacking energy: -217.195 Base-Backbone interact. energy: 1.868 local terms energy: -222.563614 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -59.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -695.487984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.487984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.487984 (E_RNA) where: Base-Base interactions energy: -478.898 where: short stacking energy: -215.970 Base-Backbone interact. energy: -1.081 local terms energy: -215.508582 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -66.476 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: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -668.130616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.130616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.130616 (E_RNA) where: Base-Base interactions energy: -449.235 where: short stacking energy: -209.150 Base-Backbone interact. energy: -0.016 local terms energy: -218.879346 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -62.889 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: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -542.959221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.959221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.959221 (E_RNA) where: Base-Base interactions energy: -360.958 where: short stacking energy: -151.088 Base-Backbone interact. energy: -0.563 local terms energy: -181.438673 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -39.008 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: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -362.426356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.426356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.426356 (E_RNA) where: Base-Base interactions energy: -203.159 where: short stacking energy: -121.361 Base-Backbone interact. energy: -0.874 local terms energy: -158.392992 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -17.566 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: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -277.313544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.313544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.313544 (E_RNA) where: Base-Base interactions energy: -128.428 where: short stacking energy: -78.007 Base-Backbone interact. energy: -0.467 local terms energy: -148.418287 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -6.320 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: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -270.316393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.316393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.316393 (E_RNA) where: Base-Base interactions energy: -138.067 where: short stacking energy: -74.925 Base-Backbone interact. energy: -0.868 local terms energy: -131.381753 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: 1.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -225.942096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.942096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.942096 (E_RNA) where: Base-Base interactions energy: -90.880 where: short stacking energy: -69.490 Base-Backbone interact. energy: -1.121 local terms energy: -133.940713 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: 11.910 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: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -781.810884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.810884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.810884 (E_RNA) where: Base-Base interactions energy: -522.540 where: short stacking energy: -236.403 Base-Backbone interact. energy: -0.838 local terms energy: -258.432455 where: bonds (distance) C4'-P energy: -52.625 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -38.555 tors. eta vs tors. theta energy: -67.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -741.430439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.430439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.430439 (E_RNA) where: Base-Base interactions energy: -493.550 where: short stacking energy: -225.917 Base-Backbone interact. energy: -0.079 local terms energy: -247.801239 where: bonds (distance) C4'-P energy: -47.448 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -47.781 flat angles P-C4'-P energy: -41.846 tors. eta vs tors. theta energy: -71.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -696.637261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.637261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.637261 (E_RNA) where: Base-Base interactions energy: -472.044 where: short stacking energy: -205.404 Base-Backbone interact. energy: -2.341 local terms energy: -222.251602 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -56.746 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: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -674.163514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.163514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.163514 (E_RNA) where: Base-Base interactions energy: -462.429 where: short stacking energy: -201.152 Base-Backbone interact. energy: -1.018 local terms energy: -210.716322 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -61.265 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: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -657.299003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.299003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.299003 (E_RNA) where: Base-Base interactions energy: -442.029 where: short stacking energy: -203.807 Base-Backbone interact. energy: -0.906 local terms energy: -214.364072 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -59.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -560.248906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.248906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.248906 (E_RNA) where: Base-Base interactions energy: -373.875 where: short stacking energy: -160.504 Base-Backbone interact. energy: 1.077 local terms energy: -187.450876 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -41.760 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: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -380.227893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.227893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.227893 (E_RNA) where: Base-Base interactions energy: -204.008 where: short stacking energy: -108.745 Base-Backbone interact. energy: -0.405 local terms energy: -175.814350 where: bonds (distance) C4'-P energy: -37.418 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -29.304 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: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -307.954478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.954478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.954478 (E_RNA) where: Base-Base interactions energy: -161.204 where: short stacking energy: -106.289 Base-Backbone interact. energy: 1.467 local terms energy: -148.217778 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -9.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -257.571813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.571813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.571813 (E_RNA) where: Base-Base interactions energy: -116.748 where: short stacking energy: -64.979 Base-Backbone interact. energy: -1.133 local terms energy: -139.691340 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -23.538 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: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -286.056783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.056783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.056783 (E_RNA) where: Base-Base interactions energy: -166.345 where: short stacking energy: -76.912 Base-Backbone interact. energy: 2.678 local terms energy: -122.389636 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: 1.925 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: 428 Temperature: 0.900000 Total energy: -765.759585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.759585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.759585 (E_RNA) where: Base-Base interactions energy: -529.502 where: short stacking energy: -209.771 Base-Backbone interact. energy: 0.829 local terms energy: -237.086750 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -62.291 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: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -723.744112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.744112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.744112 (E_RNA) where: Base-Base interactions energy: -486.555 where: short stacking energy: -218.766 Base-Backbone interact. energy: -1.034 local terms energy: -236.155934 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -69.124 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: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -689.812478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.812478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.812478 (E_RNA) where: Base-Base interactions energy: -473.294 where: short stacking energy: -202.814 Base-Backbone interact. energy: -2.382 local terms energy: -214.135981 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -59.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -675.987126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.987126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.987126 (E_RNA) where: Base-Base interactions energy: -449.568 where: short stacking energy: -210.559 Base-Backbone interact. energy: -0.682 local terms energy: -225.737443 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -31.975 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: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -661.732142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.732142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.732142 (E_RNA) where: Base-Base interactions energy: -458.533 where: short stacking energy: -195.972 Base-Backbone interact. energy: -1.354 local terms energy: -201.844278 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -606.264565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.264565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.264565 (E_RNA) where: Base-Base interactions energy: -403.996 where: short stacking energy: -181.709 Base-Backbone interact. energy: -0.348 local terms energy: -201.920477 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -342.020709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.020709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.020709 (E_RNA) where: Base-Base interactions energy: -162.103 where: short stacking energy: -109.295 Base-Backbone interact. energy: -0.307 local terms energy: -179.611455 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -18.874 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: 428 Temperature: 1.250000 Total energy: -346.597959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.597959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.597959 (E_RNA) where: Base-Base interactions energy: -178.101 where: short stacking energy: -98.298 Base-Backbone interact. energy: -0.468 local terms energy: -168.029725 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -13.166 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: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -307.257658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.257658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.257658 (E_RNA) where: Base-Base interactions energy: -169.035 where: short stacking energy: -95.547 Base-Backbone interact. energy: 1.786 local terms energy: -140.008358 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -16.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -259.603366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.603366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.603366 (E_RNA) where: Base-Base interactions energy: -126.924 where: short stacking energy: -75.736 Base-Backbone interact. energy: -0.400 local terms energy: -132.279372 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: 4.199 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: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -778.081983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.081983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.081983 (E_RNA) where: Base-Base interactions energy: -524.409 where: short stacking energy: -221.685 Base-Backbone interact. energy: 0.448 local terms energy: -254.120840 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -63.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -732.227891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.227891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.227891 (E_RNA) where: Base-Base interactions energy: -483.413 where: short stacking energy: -219.732 Base-Backbone interact. energy: 0.110 local terms energy: -248.924649 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -51.612 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -68.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -714.739011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.739011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.739011 (E_RNA) where: Base-Base interactions energy: -465.509 where: short stacking energy: -216.917 Base-Backbone interact. energy: -3.007 local terms energy: -246.222627 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -55.072 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -66.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -687.234945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.234945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.234945 (E_RNA) where: Base-Base interactions energy: -479.026 where: short stacking energy: -205.697 Base-Backbone interact. energy: -0.705 local terms energy: -207.503633 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -54.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -633.357024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.357024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.357024 (E_RNA) where: Base-Base interactions energy: -427.415 where: short stacking energy: -173.135 Base-Backbone interact. energy: -0.675 local terms energy: -205.267345 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -55.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -615.034371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.034371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.034371 (E_RNA) where: Base-Base interactions energy: -419.572 where: short stacking energy: -182.676 Base-Backbone interact. energy: -0.089 local terms energy: -195.372730 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -50.166 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: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -346.738533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.738533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.738533 (E_RNA) where: Base-Base interactions energy: -185.496 where: short stacking energy: -101.536 Base-Backbone interact. energy: -1.068 local terms energy: -160.174569 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -11.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -325.822576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.822576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.822576 (E_RNA) where: Base-Base interactions energy: -175.857 where: short stacking energy: -101.707 Base-Backbone interact. energy: -1.930 local terms energy: -148.035094 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -11.408 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: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -310.435326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.435326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.435326 (E_RNA) where: Base-Base interactions energy: -171.336 where: short stacking energy: -95.275 Base-Backbone interact. energy: 0.053 local terms energy: -139.152991 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -15.465 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: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -244.441678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.441678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.441678 (E_RNA) where: Base-Base interactions energy: -99.789 where: short stacking energy: -64.604 Base-Backbone interact. energy: -3.108 local terms energy: -141.544623 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -8.971 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: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -760.822845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.822845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.822845 (E_RNA) where: Base-Base interactions energy: -521.701 where: short stacking energy: -216.917 Base-Backbone interact. energy: -1.382 local terms energy: -237.739613 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -63.390 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: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -756.258245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.258245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.258245 (E_RNA) where: Base-Base interactions energy: -499.848 where: short stacking energy: -229.598 Base-Backbone interact. energy: -1.587 local terms energy: -254.823288 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -55.435 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -71.615 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: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -697.186233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.186233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.186233 (E_RNA) where: Base-Base interactions energy: -459.311 where: short stacking energy: -201.376 Base-Backbone interact. energy: -1.348 local terms energy: -236.527440 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -48.475 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -59.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -655.190240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.190240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.190240 (E_RNA) where: Base-Base interactions energy: -440.223 where: short stacking energy: -199.802 Base-Backbone interact. energy: -1.916 local terms energy: -213.051380 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -30.462 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: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -672.973848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.973848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.973848 (E_RNA) where: Base-Base interactions energy: -461.145 where: short stacking energy: -198.234 Base-Backbone interact. energy: -0.674 local terms energy: -211.154824 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -64.865 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: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -619.182497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.182497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.182497 (E_RNA) where: Base-Base interactions energy: -418.370 where: short stacking energy: -178.445 Base-Backbone interact. energy: -1.766 local terms energy: -199.046513 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -386.054447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.054447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.054447 (E_RNA) where: Base-Base interactions energy: -221.469 where: short stacking energy: -108.563 Base-Backbone interact. energy: -0.438 local terms energy: -164.147806 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -20.952 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: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -368.004012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.004012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.004012 (E_RNA) where: Base-Base interactions energy: -208.886 where: short stacking energy: -127.844 Base-Backbone interact. energy: 3.640 local terms energy: -162.758156 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -31.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -299.712372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.712372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.712372 (E_RNA) where: Base-Base interactions energy: -170.375 where: short stacking energy: -85.151 Base-Backbone interact. energy: -1.100 local terms energy: -128.236895 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -6.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -280.202160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.202160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.202160 (E_RNA) where: Base-Base interactions energy: -146.202 where: short stacking energy: -83.669 Base-Backbone interact. energy: -1.055 local terms energy: -132.945397 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -8.838 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: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -771.704958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.704958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.704958 (E_RNA) where: Base-Base interactions energy: -529.804 where: short stacking energy: -232.846 Base-Backbone interact. energy: -0.544 local terms energy: -241.356798 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -69.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -722.650613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.650613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.650613 (E_RNA) where: Base-Base interactions energy: -477.915 where: short stacking energy: -210.703 Base-Backbone interact. energy: -0.506 local terms energy: -244.230157 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -40.210 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: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -686.339187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.339187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.339187 (E_RNA) where: Base-Base interactions energy: -474.270 where: short stacking energy: -191.228 Base-Backbone interact. energy: -1.147 local terms energy: -210.922760 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -54.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -687.648790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.648790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.648790 (E_RNA) where: Base-Base interactions energy: -449.100 where: short stacking energy: -216.847 Base-Backbone interact. energy: 0.833 local terms energy: -239.381929 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -69.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -651.907957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.907957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.907957 (E_RNA) where: Base-Base interactions energy: -435.123 where: short stacking energy: -196.363 Base-Backbone interact. energy: 0.207 local terms energy: -216.991742 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -55.124 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: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -629.526738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.526738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.526738 (E_RNA) where: Base-Base interactions energy: -432.984 where: short stacking energy: -183.670 Base-Backbone interact. energy: -0.095 local terms energy: -196.448528 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -49.122 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: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -381.121039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.121039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.121039 (E_RNA) where: Base-Base interactions energy: -220.061 where: short stacking energy: -99.600 Base-Backbone interact. energy: 1.108 local terms energy: -162.168040 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -19.558 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: 431 Temperature: 1.250000 Total energy: -361.654306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.654306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.654306 (E_RNA) where: Base-Base interactions energy: -203.682 where: short stacking energy: -90.880 Base-Backbone interact. energy: -0.543 local terms energy: -157.429004 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -18.709 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: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -298.087221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.087221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.087221 (E_RNA) where: Base-Base interactions energy: -158.836 where: short stacking energy: -93.765 Base-Backbone interact. energy: 0.619 local terms energy: -139.870348 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -14.435 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: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -281.492670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.492670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.492670 (E_RNA) where: Base-Base interactions energy: -134.590 where: short stacking energy: -86.909 Base-Backbone interact. energy: -1.413 local terms energy: -145.489008 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -21.327 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: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -777.341945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.341945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.341945 (E_RNA) where: Base-Base interactions energy: -504.595 where: short stacking energy: -238.374 Base-Backbone interact. energy: -0.708 local terms energy: -272.039437 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -49.089 flat angles C4'-P-C4' energy: -56.141 flat angles P-C4'-P energy: -41.870 tors. eta vs tors. theta energy: -74.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -747.395070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.395070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.395070 (E_RNA) where: Base-Base interactions energy: -501.553 where: short stacking energy: -220.065 Base-Backbone interact. energy: 0.668 local terms energy: -246.509389 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -63.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -682.404236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.404236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.404236 (E_RNA) where: Base-Base interactions energy: -446.616 where: short stacking energy: -184.747 Base-Backbone interact. energy: -0.995 local terms energy: -234.793087 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -50.036 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: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -695.437811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.437811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.437811 (E_RNA) where: Base-Base interactions energy: -482.109 where: short stacking energy: -207.069 Base-Backbone interact. energy: -1.085 local terms energy: -212.243117 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -59.860 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: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -664.446885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.446885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.446885 (E_RNA) where: Base-Base interactions energy: -439.945 where: short stacking energy: -183.143 Base-Backbone interact. energy: -0.697 local terms energy: -223.804738 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -61.220 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: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -597.622748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.622748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.622748 (E_RNA) where: Base-Base interactions energy: -407.055 where: short stacking energy: -181.512 Base-Backbone interact. energy: -0.665 local terms energy: -189.902705 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -404.718118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.718118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.718118 (E_RNA) where: Base-Base interactions energy: -242.399 where: short stacking energy: -124.668 Base-Backbone interact. energy: -0.295 local terms energy: -162.024113 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -21.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -365.966746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.966746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.966746 (E_RNA) where: Base-Base interactions energy: -206.834 where: short stacking energy: -105.452 Base-Backbone interact. energy: -1.747 local terms energy: -157.385970 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -13.111 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: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -312.276591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.276591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.276591 (E_RNA) where: Base-Base interactions energy: -164.281 where: short stacking energy: -96.681 Base-Backbone interact. energy: -0.341 local terms energy: -147.654089 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -10.799 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: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -247.207941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.207941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.207941 (E_RNA) where: Base-Base interactions energy: -110.553 where: short stacking energy: -67.623 Base-Backbone interact. energy: 0.262 local terms energy: -136.916864 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -4.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -761.666945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.666945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.666945 (E_RNA) where: Base-Base interactions energy: -513.135 where: short stacking energy: -239.544 Base-Backbone interact. energy: -0.713 local terms energy: -247.819093 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -46.606 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -72.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -707.380429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.380429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.380429 (E_RNA) where: Base-Base interactions energy: -482.734 where: short stacking energy: -211.286 Base-Backbone interact. energy: 0.564 local terms energy: -225.211201 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -53.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -717.426769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.426769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.426769 (E_RNA) where: Base-Base interactions energy: -480.356 where: short stacking energy: -212.440 Base-Backbone interact. energy: -0.692 local terms energy: -236.378098 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -57.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -687.480777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.480777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.480777 (E_RNA) where: Base-Base interactions energy: -470.750 where: short stacking energy: -184.588 Base-Backbone interact. energy: -1.545 local terms energy: -215.185631 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -54.807 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: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -674.905626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.905626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.905626 (E_RNA) where: Base-Base interactions energy: -451.143 where: short stacking energy: -190.004 Base-Backbone interact. energy: -0.897 local terms energy: -222.866319 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -55.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -576.032949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.032949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.032949 (E_RNA) where: Base-Base interactions energy: -394.018 where: short stacking energy: -158.027 Base-Backbone interact. energy: -1.296 local terms energy: -180.718796 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -418.664925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.664925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.664925 (E_RNA) where: Base-Base interactions energy: -250.982 where: short stacking energy: -110.837 Base-Backbone interact. energy: -0.227 local terms energy: -167.456470 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -21.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -301.232244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.232244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.232244 (E_RNA) where: Base-Base interactions energy: -171.689 where: short stacking energy: -89.042 Base-Backbone interact. energy: -1.023 local terms energy: -128.520726 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -7.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -314.959954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.959954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.959954 (E_RNA) where: Base-Base interactions energy: -162.272 where: short stacking energy: -93.839 Base-Backbone interact. energy: -1.137 local terms energy: -151.551029 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -9.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -200.477184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.477184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.477184 (E_RNA) where: Base-Base interactions energy: -88.582 where: short stacking energy: -72.156 Base-Backbone interact. energy: -1.131 local terms energy: -110.763904 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: 4.365 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: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -761.598246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.598246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.598246 (E_RNA) where: Base-Base interactions energy: -512.745 where: short stacking energy: -236.240 Base-Backbone interact. energy: -0.079 local terms energy: -248.774102 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -72.930 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: 434 Temperature: 0.950000 Total energy: -711.458733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.458733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.458733 (E_RNA) where: Base-Base interactions energy: -476.646 where: short stacking energy: -210.612 Base-Backbone interact. energy: -1.786 local terms energy: -233.026444 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -57.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -696.317156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.317156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.317156 (E_RNA) where: Base-Base interactions energy: -461.235 where: short stacking energy: -208.485 Base-Backbone interact. energy: -0.327 local terms energy: -234.754910 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -58.591 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: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -704.635818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.635818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.635818 (E_RNA) where: Base-Base interactions energy: -490.387 where: short stacking energy: -206.029 Base-Backbone interact. energy: 0.473 local terms energy: -214.721984 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -63.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -675.264908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.264908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.264908 (E_RNA) where: Base-Base interactions energy: -452.743 where: short stacking energy: -197.865 Base-Backbone interact. energy: -0.635 local terms energy: -221.886986 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -54.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -598.123035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.123035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.123035 (E_RNA) where: Base-Base interactions energy: -403.709 where: short stacking energy: -165.656 Base-Backbone interact. energy: 1.244 local terms energy: -195.657212 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -396.033216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.033216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.033216 (E_RNA) where: Base-Base interactions energy: -250.843 where: short stacking energy: -108.490 Base-Backbone interact. energy: 1.372 local terms energy: -146.561796 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -21.949 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: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -303.713253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.713253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.713253 (E_RNA) where: Base-Base interactions energy: -163.164 where: short stacking energy: -87.463 Base-Backbone interact. energy: -2.992 local terms energy: -137.556958 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -22.190 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: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -227.507849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.507849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.507849 (E_RNA) where: Base-Base interactions energy: -86.825 where: short stacking energy: -55.964 Base-Backbone interact. energy: -1.753 local terms energy: -138.929967 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -0.676 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: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -196.493694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.493694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.493694 (E_RNA) where: Base-Base interactions energy: -87.749 where: short stacking energy: -81.721 Base-Backbone interact. energy: -0.490 local terms energy: -108.254636 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: 2.390 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: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -741.519564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.519564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.519564 (E_RNA) where: Base-Base interactions energy: -502.865 where: short stacking energy: -215.617 Base-Backbone interact. energy: -0.266 local terms energy: -238.388912 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -70.962 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: 435 Temperature: 0.950000 Total energy: -743.888178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.888178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.888178 (E_RNA) where: Base-Base interactions energy: -488.392 where: short stacking energy: -222.704 Base-Backbone interact. energy: -5.480 local terms energy: -250.016138 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -64.045 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: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -708.340622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.340622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.340622 (E_RNA) where: Base-Base interactions energy: -474.425 where: short stacking energy: -205.416 Base-Backbone interact. energy: -1.010 local terms energy: -232.905748 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -65.061 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: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -722.274194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.274194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.274194 (E_RNA) where: Base-Base interactions energy: -490.017 where: short stacking energy: -214.193 Base-Backbone interact. energy: -0.078 local terms energy: -232.179812 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -60.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -629.762566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.762566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.762566 (E_RNA) where: Base-Base interactions energy: -437.234 where: short stacking energy: -179.889 Base-Backbone interact. energy: -1.018 local terms energy: -191.511077 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -49.813 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: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -601.058952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.058952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.058952 (E_RNA) where: Base-Base interactions energy: -406.114 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.760 local terms energy: -194.185001 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -45.358 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: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -410.788884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.788884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.788884 (E_RNA) where: Base-Base interactions energy: -233.162 where: short stacking energy: -136.980 Base-Backbone interact. energy: 0.628 local terms energy: -178.255034 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -20.921 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: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -294.732882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.732882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.732882 (E_RNA) where: Base-Base interactions energy: -149.515 where: short stacking energy: -79.931 Base-Backbone interact. energy: 0.805 local terms energy: -146.022958 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -7.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -217.062425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.062425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.062425 (E_RNA) where: Base-Base interactions energy: -70.225 where: short stacking energy: -56.720 Base-Backbone interact. energy: -0.764 local terms energy: -146.073638 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -2.015 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: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -197.673470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.673470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.673470 (E_RNA) where: Base-Base interactions energy: -73.587 where: short stacking energy: -70.880 Base-Backbone interact. energy: -0.544 local terms energy: -123.542833 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -2.748 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: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -752.728133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.728133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.728133 (E_RNA) where: Base-Base interactions energy: -509.793 where: short stacking energy: -223.078 Base-Backbone interact. energy: -2.923 local terms energy: -240.011913 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -62.954 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: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -694.860984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.860984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.860984 (E_RNA) where: Base-Base interactions energy: -471.308 where: short stacking energy: -193.981 Base-Backbone interact. energy: -0.875 local terms energy: -222.678556 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -49.485 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -51.608 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: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -748.116645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.116645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.116645 (E_RNA) where: Base-Base interactions energy: -511.106 where: short stacking energy: -211.107 Base-Backbone interact. energy: -0.632 local terms energy: -236.378975 where: bonds (distance) C4'-P energy: -49.515 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -66.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -692.009876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.009876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.009876 (E_RNA) where: Base-Base interactions energy: -468.951 where: short stacking energy: -187.185 Base-Backbone interact. energy: -0.859 local terms energy: -222.200614 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -30.314 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: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -689.942170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.942170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.942170 (E_RNA) where: Base-Base interactions energy: -471.750 where: short stacking energy: -205.226 Base-Backbone interact. energy: -1.020 local terms energy: -217.172657 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -56.465 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: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -606.462607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.462607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.462607 (E_RNA) where: Base-Base interactions energy: -402.725 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.600 local terms energy: -203.138144 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -49.408 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: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -428.619043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.619043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.619043 (E_RNA) where: Base-Base interactions energy: -267.285 where: short stacking energy: -117.523 Base-Backbone interact. energy: 1.048 local terms energy: -162.382690 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -24.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -308.408627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.408627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.408627 (E_RNA) where: Base-Base interactions energy: -147.314 where: short stacking energy: -84.557 Base-Backbone interact. energy: -1.184 local terms energy: -159.910890 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -6.996 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: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -243.486307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.486307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.486307 (E_RNA) where: Base-Base interactions energy: -97.858 where: short stacking energy: -72.517 Base-Backbone interact. energy: -0.221 local terms energy: -145.407619 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -12.440 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: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -190.940831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.940831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.940831 (E_RNA) where: Base-Base interactions energy: -64.921 where: short stacking energy: -61.176 Base-Backbone interact. energy: 2.387 local terms energy: -128.406782 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: 0.282 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: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -765.663045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.663045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.663045 (E_RNA) where: Base-Base interactions energy: -515.959 where: short stacking energy: -226.893 Base-Backbone interact. energy: -1.269 local terms energy: -248.435174 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -56.586 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -67.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -744.303578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.303578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.303578 (E_RNA) where: Base-Base interactions energy: -509.390 where: short stacking energy: -221.047 Base-Backbone interact. energy: -1.003 local terms energy: -233.910031 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -65.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -683.941589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.941589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.941589 (E_RNA) where: Base-Base interactions energy: -472.684 where: short stacking energy: -178.865 Base-Backbone interact. energy: -0.846 local terms energy: -210.412242 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -669.603208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.603208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.603208 (E_RNA) where: Base-Base interactions energy: -458.681 where: short stacking energy: -190.902 Base-Backbone interact. energy: 0.504 local terms energy: -211.426147 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -686.024355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.024355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.024355 (E_RNA) where: Base-Base interactions energy: -468.928 where: short stacking energy: -185.244 Base-Backbone interact. energy: 0.926 local terms energy: -218.022873 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -53.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -596.489425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.489425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.489425 (E_RNA) where: Base-Base interactions energy: -396.000 where: short stacking energy: -171.541 Base-Backbone interact. energy: -2.181 local terms energy: -198.308061 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -41.561 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: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -389.304536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.304536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.304536 (E_RNA) where: Base-Base interactions energy: -222.543 where: short stacking energy: -116.087 Base-Backbone interact. energy: -1.257 local terms energy: -165.504216 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -22.987 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: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -307.203286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.203286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.203286 (E_RNA) where: Base-Base interactions energy: -165.640 where: short stacking energy: -89.445 Base-Backbone interact. energy: 1.634 local terms energy: -143.197063 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -13.562 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: 437 Temperature: 1.300000 Total energy: -200.481787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.481787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.481787 (E_RNA) where: Base-Base interactions energy: -88.289 where: short stacking energy: -66.083 Base-Backbone interact. energy: -0.649 local terms energy: -111.543358 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: 4.025 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: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -213.280738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.280738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.280738 (E_RNA) where: Base-Base interactions energy: -76.884 where: short stacking energy: -44.890 Base-Backbone interact. energy: -0.429 local terms energy: -135.968261 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -1.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -757.848817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.848817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.848817 (E_RNA) where: Base-Base interactions energy: -508.235 where: short stacking energy: -223.665 Base-Backbone interact. energy: -1.183 local terms energy: -248.430134 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -69.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -749.721885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.721885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.721885 (E_RNA) where: Base-Base interactions energy: -515.707 where: short stacking energy: -212.655 Base-Backbone interact. energy: -0.281 local terms energy: -233.733518 where: bonds (distance) C4'-P energy: -49.752 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -62.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -697.096044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.096044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.096044 (E_RNA) where: Base-Base interactions energy: -478.212 where: short stacking energy: -205.866 Base-Backbone interact. energy: -1.042 local terms energy: -217.842013 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -57.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -689.488286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.488286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.488286 (E_RNA) where: Base-Base interactions energy: -480.921 where: short stacking energy: -187.582 Base-Backbone interact. energy: -1.468 local terms energy: -207.099753 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -32.205 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: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -723.549732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.549732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.549732 (E_RNA) where: Base-Base interactions energy: -516.087 where: short stacking energy: -231.906 Base-Backbone interact. energy: -0.217 local terms energy: -207.246226 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -31.016 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: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -582.457201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.457201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.457201 (E_RNA) where: Base-Base interactions energy: -384.777 where: short stacking energy: -175.695 Base-Backbone interact. energy: -0.104 local terms energy: -197.576221 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -43.549 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: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -326.838641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.838641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.838641 (E_RNA) where: Base-Base interactions energy: -167.523 where: short stacking energy: -91.202 Base-Backbone interact. energy: -0.585 local terms energy: -158.730825 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -15.071 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: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -385.035703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.035703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.035703 (E_RNA) where: Base-Base interactions energy: -222.645 where: short stacking energy: -115.808 Base-Backbone interact. energy: -0.647 local terms energy: -161.743915 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -20.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -222.341971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.341971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.341971 (E_RNA) where: Base-Base interactions energy: -81.845 where: short stacking energy: -73.153 Base-Backbone interact. energy: 0.659 local terms energy: -141.156113 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: 1.931 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: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -216.658920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.658920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.658920 (E_RNA) where: Base-Base interactions energy: -101.857 where: short stacking energy: -72.602 Base-Backbone interact. energy: -0.443 local terms energy: -114.358678 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: 5.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -749.142051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.142051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.142051 (E_RNA) where: Base-Base interactions energy: -506.819 where: short stacking energy: -227.356 Base-Backbone interact. energy: -0.436 local terms energy: -241.887816 where: bonds (distance) C4'-P energy: -49.869 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -67.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -759.213172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.213172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.213172 (E_RNA) where: Base-Base interactions energy: -523.829 where: short stacking energy: -227.001 Base-Backbone interact. energy: -1.320 local terms energy: -234.064292 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -70.491 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: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -684.748080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.748080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.748080 (E_RNA) where: Base-Base interactions energy: -458.950 where: short stacking energy: -190.717 Base-Backbone interact. energy: -1.857 local terms energy: -223.940602 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -56.647 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: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -730.994547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.994547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.994547 (E_RNA) where: Base-Base interactions energy: -498.236 where: short stacking energy: -225.182 Base-Backbone interact. energy: -0.953 local terms energy: -231.805047 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -67.077 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: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -672.415935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.415935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.415935 (E_RNA) where: Base-Base interactions energy: -473.545 where: short stacking energy: -204.519 Base-Backbone interact. energy: -0.349 local terms energy: -198.522270 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -52.849 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: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -606.122063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.122063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.122063 (E_RNA) where: Base-Base interactions energy: -406.406 where: short stacking energy: -175.545 Base-Backbone interact. energy: -0.168 local terms energy: -199.548039 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -348.984332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.984332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.984332 (E_RNA) where: Base-Base interactions energy: -178.436 where: short stacking energy: -121.900 Base-Backbone interact. energy: -0.048 local terms energy: -170.500220 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -32.474 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: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -360.357257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.357257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.357257 (E_RNA) where: Base-Base interactions energy: -212.181 where: short stacking energy: -110.767 Base-Backbone interact. energy: -1.544 local terms energy: -146.632340 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -20.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -225.125952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.125952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.125952 (E_RNA) where: Base-Base interactions energy: -94.793 where: short stacking energy: -48.992 Base-Backbone interact. energy: 0.106 local terms energy: -130.439515 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: 7.501 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: 439 Temperature: 1.350000 Total energy: -213.609110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.609110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.609110 (E_RNA) where: Base-Base interactions energy: -74.036 where: short stacking energy: -67.906 Base-Backbone interact. energy: -1.136 local terms energy: -138.436959 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: 1.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -788.407876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.407876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.407876 (E_RNA) where: Base-Base interactions energy: -542.129 where: short stacking energy: -244.323 Base-Backbone interact. energy: -0.560 local terms energy: -245.719108 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -73.352 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: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -754.595191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.595191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.595191 (E_RNA) where: Base-Base interactions energy: -514.552 where: short stacking energy: -227.314 Base-Backbone interact. energy: -0.712 local terms energy: -239.331382 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -68.130 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: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -745.660984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.660984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.660984 (E_RNA) where: Base-Base interactions energy: -523.856 where: short stacking energy: -237.057 Base-Backbone interact. energy: -0.943 local terms energy: -220.861938 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -30.689 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: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -688.282341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.282341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.282341 (E_RNA) where: Base-Base interactions energy: -472.063 where: short stacking energy: -194.107 Base-Backbone interact. energy: -1.010 local terms energy: -215.209391 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -58.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -613.168628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.168628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.168628 (E_RNA) where: Base-Base interactions energy: -407.316 where: short stacking energy: -181.288 Base-Backbone interact. energy: -0.398 local terms energy: -205.453963 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -624.908889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.908889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.908889 (E_RNA) where: Base-Base interactions energy: -416.933 where: short stacking energy: -187.513 Base-Backbone interact. energy: -1.525 local terms energy: -206.450882 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -55.338 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: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -357.708464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.708464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.708464 (E_RNA) where: Base-Base interactions energy: -175.043 where: short stacking energy: -118.123 Base-Backbone interact. energy: -0.568 local terms energy: -182.097944 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -32.532 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: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -307.717639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.717639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.717639 (E_RNA) where: Base-Base interactions energy: -163.348 where: short stacking energy: -87.045 Base-Backbone interact. energy: 1.852 local terms energy: -146.222181 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -11.107 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: 440 Temperature: 1.300000 Total energy: -213.598520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.598520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.598520 (E_RNA) where: Base-Base interactions energy: -83.505 where: short stacking energy: -76.607 Base-Backbone interact. energy: -1.176 local terms energy: -128.917808 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: 6.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -199.240012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.240012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.240012 (E_RNA) where: Base-Base interactions energy: -78.405 where: short stacking energy: -70.366 Base-Backbone interact. energy: -3.503 local terms energy: -117.332114 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: 3.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -783.117536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.117536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.117536 (E_RNA) where: Base-Base interactions energy: -539.347 where: short stacking energy: -231.633 Base-Backbone interact. energy: 0.596 local terms energy: -244.367200 where: bonds (distance) C4'-P energy: -50.600 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -67.960 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: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -751.391140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.391140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.391140 (E_RNA) where: Base-Base interactions energy: -532.323 where: short stacking energy: -225.435 Base-Backbone interact. energy: -2.007 local terms energy: -217.061167 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -62.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -721.207988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.207988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.207988 (E_RNA) where: Base-Base interactions energy: -481.242 where: short stacking energy: -218.987 Base-Backbone interact. energy: -0.598 local terms energy: -239.368189 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -36.093 tors. eta vs tors. theta energy: -68.574 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: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -680.785681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.785681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.785681 (E_RNA) where: Base-Base interactions energy: -462.458 where: short stacking energy: -182.099 Base-Backbone interact. energy: -0.332 local terms energy: -217.995484 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -48.604 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -51.348 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: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -633.001324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.001324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.001324 (E_RNA) where: Base-Base interactions energy: -421.018 where: short stacking energy: -188.003 Base-Backbone interact. energy: -1.157 local terms energy: -210.826273 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -61.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -631.917040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.917040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.917040 (E_RNA) where: Base-Base interactions energy: -423.928 where: short stacking energy: -191.523 Base-Backbone interact. energy: 1.270 local terms energy: -209.258956 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -49.245 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: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -399.426303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.426303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.426303 (E_RNA) where: Base-Base interactions energy: -218.311 where: short stacking energy: -134.041 Base-Backbone interact. energy: 0.214 local terms energy: -181.328828 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -338.927089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.927089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.927089 (E_RNA) where: Base-Base interactions energy: -199.157 where: short stacking energy: -98.616 Base-Backbone interact. energy: -2.366 local terms energy: -137.403426 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -8.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -230.864285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.864285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.864285 (E_RNA) where: Base-Base interactions energy: -110.987 where: short stacking energy: -69.427 Base-Backbone interact. energy: 0.047 local terms energy: -119.923990 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -0.727 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: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -196.610288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.610288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.610288 (E_RNA) where: Base-Base interactions energy: -67.955 where: short stacking energy: -43.720 Base-Backbone interact. energy: 2.352 local terms energy: -131.007856 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: 5.480 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: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -772.145934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.145934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.145934 (E_RNA) where: Base-Base interactions energy: -536.205 where: short stacking energy: -228.631 Base-Backbone interact. energy: 1.586 local terms energy: -237.526269 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -66.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -761.596149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.596149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.596149 (E_RNA) where: Base-Base interactions energy: -529.912 where: short stacking energy: -230.292 Base-Backbone interact. energy: 2.681 local terms energy: -234.364722 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -67.896 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: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -740.176427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.176427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.176427 (E_RNA) where: Base-Base interactions energy: -521.642 where: short stacking energy: -222.039 Base-Backbone interact. energy: -0.266 local terms energy: -218.269089 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -67.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -672.100852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.100852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.100852 (E_RNA) where: Base-Base interactions energy: -459.598 where: short stacking energy: -205.923 Base-Backbone interact. energy: -1.404 local terms energy: -211.098351 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -58.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -679.381488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.381488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.381488 (E_RNA) where: Base-Base interactions energy: -460.679 where: short stacking energy: -219.697 Base-Backbone interact. energy: -0.222 local terms energy: -218.480621 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -66.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -579.060045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.060045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.060045 (E_RNA) where: Base-Base interactions energy: -379.929 where: short stacking energy: -179.835 Base-Backbone interact. energy: 0.119 local terms energy: -199.250604 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -56.116 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: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -384.347953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.347953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.347953 (E_RNA) where: Base-Base interactions energy: -215.841 where: short stacking energy: -105.573 Base-Backbone interact. energy: 1.686 local terms energy: -170.193100 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -16.756 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: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -344.909824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.909824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.909824 (E_RNA) where: Base-Base interactions energy: -183.998 where: short stacking energy: -109.333 Base-Backbone interact. energy: -0.474 local terms energy: -160.438161 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -16.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -226.387487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.387487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.387487 (E_RNA) where: Base-Base interactions energy: -86.383 where: short stacking energy: -77.183 Base-Backbone interact. energy: -0.511 local terms energy: -139.493179 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -12.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -245.599641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.599641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.599641 (E_RNA) where: Base-Base interactions energy: -141.057 where: short stacking energy: -90.287 Base-Backbone interact. energy: -0.623 local terms energy: -103.918879 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -763.630439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.630439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.630439 (E_RNA) where: Base-Base interactions energy: -536.800 where: short stacking energy: -243.205 Base-Backbone interact. energy: -0.861 local terms energy: -225.969607 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -64.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -774.493659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.493659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.493659 (E_RNA) where: Base-Base interactions energy: -534.160 where: short stacking energy: -237.418 Base-Backbone interact. energy: -1.693 local terms energy: -238.640579 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -73.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -708.015765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.015765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.015765 (E_RNA) where: Base-Base interactions energy: -465.915 where: short stacking energy: -206.455 Base-Backbone interact. energy: -0.571 local terms energy: -241.529563 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -49.308 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -39.722 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: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -655.947502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.947502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.947502 (E_RNA) where: Base-Base interactions energy: -436.517 where: short stacking energy: -174.366 Base-Backbone interact. energy: -2.091 local terms energy: -217.339927 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -47.192 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: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -677.972717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.972717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.972717 (E_RNA) where: Base-Base interactions energy: -464.977 where: short stacking energy: -195.599 Base-Backbone interact. energy: -0.410 local terms energy: -212.585293 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -57.922 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: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -570.661964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.661964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.661964 (E_RNA) where: Base-Base interactions energy: -364.621 where: short stacking energy: -167.436 Base-Backbone interact. energy: 1.561 local terms energy: -207.602276 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -44.950 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: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -360.994006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.994006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.994006 (E_RNA) where: Base-Base interactions energy: -192.404 where: short stacking energy: -100.077 Base-Backbone interact. energy: -1.079 local terms energy: -167.511632 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -18.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -373.849220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.849220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.849220 (E_RNA) where: Base-Base interactions energy: -208.299 where: short stacking energy: -120.132 Base-Backbone interact. energy: -0.219 local terms energy: -165.331509 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -21.420 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: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -209.835676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.835676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.835676 (E_RNA) where: Base-Base interactions energy: -72.785 where: short stacking energy: -53.415 Base-Backbone interact. energy: -1.246 local terms energy: -135.804499 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: 0.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -236.939984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.939984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.939984 (E_RNA) where: Base-Base interactions energy: -101.439 where: short stacking energy: -72.233 Base-Backbone interact. energy: 0.676 local terms energy: -136.177413 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -7.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -789.909362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.909362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.909362 (E_RNA) where: Base-Base interactions energy: -546.373 where: short stacking energy: -237.105 Base-Backbone interact. energy: -1.012 local terms energy: -242.524771 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -64.858 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: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -756.278580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.278580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.278580 (E_RNA) where: Base-Base interactions energy: -513.960 where: short stacking energy: -233.579 Base-Backbone interact. energy: -0.826 local terms energy: -241.492786 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -51.822 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -66.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -680.941759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.941759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.941759 (E_RNA) where: Base-Base interactions energy: -469.918 where: short stacking energy: -203.339 Base-Backbone interact. energy: -2.275 local terms energy: -208.748931 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -667.180364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.180364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.180364 (E_RNA) where: Base-Base interactions energy: -455.585 where: short stacking energy: -189.508 Base-Backbone interact. energy: -1.865 local terms energy: -209.730355 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -57.368 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: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -612.113473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.113473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.113473 (E_RNA) where: Base-Base interactions energy: -404.705 where: short stacking energy: -197.366 Base-Backbone interact. energy: -0.256 local terms energy: -207.152103 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -628.612455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.612455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.612455 (E_RNA) where: Base-Base interactions energy: -436.740 where: short stacking energy: -182.329 Base-Backbone interact. energy: -0.640 local terms energy: -191.232705 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -51.657 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: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -341.426090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.426090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.426090 (E_RNA) where: Base-Base interactions energy: -180.018 where: short stacking energy: -92.322 Base-Backbone interact. energy: 2.402 local terms energy: -163.809216 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -13.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -334.353682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.353682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.353682 (E_RNA) where: Base-Base interactions energy: -181.714 where: short stacking energy: -95.872 Base-Backbone interact. energy: -2.561 local terms energy: -150.078110 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -11.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -208.160799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.160799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.160799 (E_RNA) where: Base-Base interactions energy: -85.837 where: short stacking energy: -80.346 Base-Backbone interact. energy: 0.465 local terms energy: -122.788991 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -3.304 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: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -215.955754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.955754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.955754 (E_RNA) where: Base-Base interactions energy: -75.984 where: short stacking energy: -73.885 Base-Backbone interact. energy: -0.085 local terms energy: -139.886965 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: 0.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -779.182526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.182526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.182526 (E_RNA) where: Base-Base interactions energy: -531.071 where: short stacking energy: -232.065 Base-Backbone interact. energy: -0.616 local terms energy: -247.495042 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -55.155 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -67.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -755.449831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.449831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.449831 (E_RNA) where: Base-Base interactions energy: -518.348 where: short stacking energy: -228.592 Base-Backbone interact. energy: -0.304 local terms energy: -236.797432 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -64.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -673.007429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.007429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.007429 (E_RNA) where: Base-Base interactions energy: -454.910 where: short stacking energy: -196.006 Base-Backbone interact. energy: -1.436 local terms energy: -216.661564 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -57.745 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: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -688.850360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.850360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.850360 (E_RNA) where: Base-Base interactions energy: -476.867 where: short stacking energy: -211.785 Base-Backbone interact. energy: -0.136 local terms energy: -211.846716 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -63.278 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: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -624.857653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.857653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.857653 (E_RNA) where: Base-Base interactions energy: -418.338 where: short stacking energy: -188.290 Base-Backbone interact. energy: -1.473 local terms energy: -205.046532 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -49.752 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -60.488 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: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -612.117815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.117815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.117815 (E_RNA) where: Base-Base interactions energy: -399.782 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.419 local terms energy: -211.916284 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -28.154 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: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -357.466405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.466405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.466405 (E_RNA) where: Base-Base interactions energy: -204.357 where: short stacking energy: -120.148 Base-Backbone interact. energy: -0.442 local terms energy: -152.667239 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -45.257 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -13.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -359.226864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.226864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.226864 (E_RNA) where: Base-Base interactions energy: -197.451 where: short stacking energy: -100.765 Base-Backbone interact. energy: -0.507 local terms energy: -161.268772 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -229.582689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.582689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.582689 (E_RNA) where: Base-Base interactions energy: -90.539 where: short stacking energy: -65.794 Base-Backbone interact. energy: -0.445 local terms energy: -138.598981 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -17.311 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: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -216.957102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.957102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.957102 (E_RNA) where: Base-Base interactions energy: -103.059 where: short stacking energy: -67.751 Base-Backbone interact. energy: -0.083 local terms energy: -113.815551 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: 7.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -791.630542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.630542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.630542 (E_RNA) where: Base-Base interactions energy: -534.518 where: short stacking energy: -227.626 Base-Backbone interact. energy: -1.736 local terms energy: -255.377417 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -52.800 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -72.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -769.109647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.109647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.109647 (E_RNA) where: Base-Base interactions energy: -517.526 where: short stacking energy: -223.590 Base-Backbone interact. energy: -2.171 local terms energy: -249.413247 where: bonds (distance) C4'-P energy: -51.888 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -52.484 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -72.116 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: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -718.952808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.952808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.952808 (E_RNA) where: Base-Base interactions energy: -482.481 where: short stacking energy: -211.579 Base-Backbone interact. energy: 1.744 local terms energy: -238.215614 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -61.998 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: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -667.047352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.047352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.047352 (E_RNA) where: Base-Base interactions energy: -452.846 where: short stacking energy: -193.517 Base-Backbone interact. energy: -1.162 local terms energy: -213.039343 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -47.934 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -614.592484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.592484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.592484 (E_RNA) where: Base-Base interactions energy: -409.827 where: short stacking energy: -173.623 Base-Backbone interact. energy: -1.619 local terms energy: -203.146357 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -48.817 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: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -594.542617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.542617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.542617 (E_RNA) where: Base-Base interactions energy: -378.514 where: short stacking energy: -159.693 Base-Backbone interact. energy: 0.089 local terms energy: -216.117714 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -33.688 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: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -385.938432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.938432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.938432 (E_RNA) where: Base-Base interactions energy: -215.191 where: short stacking energy: -112.689 Base-Backbone interact. energy: -0.444 local terms energy: -170.303018 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -367.707548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.707548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.707548 (E_RNA) where: Base-Base interactions energy: -215.649 where: short stacking energy: -111.832 Base-Backbone interact. energy: 1.437 local terms energy: -153.494867 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -21.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -211.046709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.046709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.046709 (E_RNA) where: Base-Base interactions energy: -75.083 where: short stacking energy: -46.679 Base-Backbone interact. energy: -1.179 local terms energy: -134.784665 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: 2.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -206.203422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.203422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.203422 (E_RNA) where: Base-Base interactions energy: -77.672 where: short stacking energy: -61.744 Base-Backbone interact. energy: 2.503 local terms energy: -131.033689 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: 5.751 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: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -788.364728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.364728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.364728 (E_RNA) where: Base-Base interactions energy: -533.259 where: short stacking energy: -227.871 Base-Backbone interact. energy: -1.614 local terms energy: -253.491883 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -52.035 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -71.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -737.966347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.966347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.966347 (E_RNA) where: Base-Base interactions energy: -502.509 where: short stacking energy: -225.675 Base-Backbone interact. energy: -0.130 local terms energy: -235.327113 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -67.145 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: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -700.586768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.586768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.586768 (E_RNA) where: Base-Base interactions energy: -496.141 where: short stacking energy: -199.524 Base-Backbone interact. energy: 1.288 local terms energy: -205.733115 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -25.397 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: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -649.060663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.060663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.060663 (E_RNA) where: Base-Base interactions energy: -443.252 where: short stacking energy: -187.834 Base-Backbone interact. energy: -0.804 local terms energy: -205.004050 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -626.036979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.036979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.036979 (E_RNA) where: Base-Base interactions energy: -420.573 where: short stacking energy: -171.929 Base-Backbone interact. energy: -0.255 local terms energy: -205.209521 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -56.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -620.003976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.003976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.003976 (E_RNA) where: Base-Base interactions energy: -409.262 where: short stacking energy: -188.769 Base-Backbone interact. energy: 0.403 local terms energy: -211.144963 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -60.837 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: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -365.648447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.648447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.648447 (E_RNA) where: Base-Base interactions energy: -221.601 where: short stacking energy: -117.852 Base-Backbone interact. energy: 2.976 local terms energy: -147.022900 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -9.217 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: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -342.522180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.522180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.522180 (E_RNA) where: Base-Base interactions energy: -189.341 where: short stacking energy: -93.197 Base-Backbone interact. energy: -0.228 local terms energy: -152.953185 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -12.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -265.161679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.161679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.161679 (E_RNA) where: Base-Base interactions energy: -138.562 where: short stacking energy: -95.205 Base-Backbone interact. energy: -0.443 local terms energy: -126.157215 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -10.932 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: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -195.377002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.377002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.377002 (E_RNA) where: Base-Base interactions energy: -86.988 where: short stacking energy: -60.665 Base-Backbone interact. energy: -1.392 local terms energy: -106.996966 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -1.160 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: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -782.181845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.181845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.181845 (E_RNA) where: Base-Base interactions energy: -558.915 where: short stacking energy: -239.053 Base-Backbone interact. energy: 0.484 local terms energy: -223.750657 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -64.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -742.491845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.491845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.491845 (E_RNA) where: Base-Base interactions energy: -488.461 where: short stacking energy: -220.151 Base-Backbone interact. energy: -0.442 local terms energy: -253.589066 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -51.111 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -72.040 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: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -712.896655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.896655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.896655 (E_RNA) where: Base-Base interactions energy: -488.721 where: short stacking energy: -204.996 Base-Backbone interact. energy: -0.035 local terms energy: -224.140919 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -60.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -670.624549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.624549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.624549 (E_RNA) where: Base-Base interactions energy: -459.556 where: short stacking energy: -199.806 Base-Backbone interact. energy: 1.803 local terms energy: -212.871818 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -49.536 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -53.601 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: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -613.512960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.512960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.512960 (E_RNA) where: Base-Base interactions energy: -409.721 where: short stacking energy: -174.132 Base-Backbone interact. energy: -0.565 local terms energy: -203.226390 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -588.063067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.063067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.063067 (E_RNA) where: Base-Base interactions energy: -390.070 where: short stacking energy: -156.575 Base-Backbone interact. energy: -2.894 local terms energy: -195.099309 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -38.876 flat angles C4'-P-C4' energy: -54.932 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -34.174 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: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -377.151911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.151911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.151911 (E_RNA) where: Base-Base interactions energy: -210.708 where: short stacking energy: -119.259 Base-Backbone interact. energy: -1.434 local terms energy: -165.009150 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -18.888 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: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -352.908332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.908332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.908332 (E_RNA) where: Base-Base interactions energy: -198.744 where: short stacking energy: -98.980 Base-Backbone interact. energy: -2.380 local terms energy: -151.784953 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -15.556 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: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -236.316895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.316895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.316895 (E_RNA) where: Base-Base interactions energy: -103.852 where: short stacking energy: -61.292 Base-Backbone interact. energy: -1.747 local terms energy: -130.717695 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -21.161 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: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -252.776127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.776127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.776127 (E_RNA) where: Base-Base interactions energy: -112.921 where: short stacking energy: -55.459 Base-Backbone interact. energy: 2.531 local terms energy: -142.385410 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: 2.094 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: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -789.196157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.196157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.196157 (E_RNA) where: Base-Base interactions energy: -546.078 where: short stacking energy: -227.913 Base-Backbone interact. energy: -0.575 local terms energy: -242.542599 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -67.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -729.969491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.969491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.969491 (E_RNA) where: Base-Base interactions energy: -511.242 where: short stacking energy: -212.520 Base-Backbone interact. energy: -0.489 local terms energy: -218.238409 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -59.692 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: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -723.811568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.811568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.811568 (E_RNA) where: Base-Base interactions energy: -478.333 where: short stacking energy: -205.508 Base-Backbone interact. energy: -1.639 local terms energy: -243.839643 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -48.175 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -66.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -660.357738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.357738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.357738 (E_RNA) where: Base-Base interactions energy: -440.645 where: short stacking energy: -194.262 Base-Backbone interact. energy: -0.463 local terms energy: -219.250013 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -43.640 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: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -630.416648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.416648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.416648 (E_RNA) where: Base-Base interactions energy: -423.585 where: short stacking energy: -189.415 Base-Backbone interact. energy: -1.569 local terms energy: -205.262486 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -59.125 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: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -586.290197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.290197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.290197 (E_RNA) where: Base-Base interactions energy: -381.752 where: short stacking energy: -157.340 Base-Backbone interact. energy: 0.237 local terms energy: -204.774994 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -38.232 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: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -382.749305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.749305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.749305 (E_RNA) where: Base-Base interactions energy: -216.317 where: short stacking energy: -108.775 Base-Backbone interact. energy: 1.789 local terms energy: -168.221331 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -18.181 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: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -337.203314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.203314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.203314 (E_RNA) where: Base-Base interactions energy: -197.262 where: short stacking energy: -88.505 Base-Backbone interact. energy: -0.990 local terms energy: -138.951489 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -30.729 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: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -216.240236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.240236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.240236 (E_RNA) where: Base-Base interactions energy: -93.538 where: short stacking energy: -79.494 Base-Backbone interact. energy: 2.325 local terms energy: -125.027726 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -3.127 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: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -201.754320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.754320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.754320 (E_RNA) where: Base-Base interactions energy: -93.727 where: short stacking energy: -64.679 Base-Backbone interact. energy: -0.912 local terms energy: -107.115310 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: 2.782 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: 450 Temperature: 0.900000 Total energy: -777.919855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.919855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.919855 (E_RNA) where: Base-Base interactions energy: -545.513 where: short stacking energy: -233.105 Base-Backbone interact. energy: -0.465 local terms energy: -231.941935 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -64.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -741.834790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.834790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.834790 (E_RNA) where: Base-Base interactions energy: -512.970 where: short stacking energy: -226.575 Base-Backbone interact. energy: 0.228 local terms energy: -229.092241 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -68.100 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: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -710.988555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.988555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.988555 (E_RNA) where: Base-Base interactions energy: -479.107 where: short stacking energy: -212.358 Base-Backbone interact. energy: -0.460 local terms energy: -231.421394 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -62.808 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: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -677.392909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.392909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.392909 (E_RNA) where: Base-Base interactions energy: -465.755 where: short stacking energy: -195.354 Base-Backbone interact. energy: -1.510 local terms energy: -210.128556 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -48.434 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: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -608.500242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.500242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.500242 (E_RNA) where: Base-Base interactions energy: -392.428 where: short stacking energy: -171.747 Base-Backbone interact. energy: 0.151 local terms energy: -216.223192 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -40.431 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: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -607.526963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.526963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.526963 (E_RNA) where: Base-Base interactions energy: -413.404 where: short stacking energy: -178.679 Base-Backbone interact. energy: 1.161 local terms energy: -195.284064 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -52.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -389.991391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.991391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.991391 (E_RNA) where: Base-Base interactions energy: -228.401 where: short stacking energy: -119.194 Base-Backbone interact. energy: -1.906 local terms energy: -159.684482 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -18.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -339.996369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.996369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.996369 (E_RNA) where: Base-Base interactions energy: -188.423 where: short stacking energy: -93.831 Base-Backbone interact. energy: -0.870 local terms energy: -150.703607 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -7.108 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: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -247.163348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.163348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.163348 (E_RNA) where: Base-Base interactions energy: -110.260 where: short stacking energy: -69.770 Base-Backbone interact. energy: -1.367 local terms energy: -135.536930 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -3.254 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: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -188.410239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.410239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.410239 (E_RNA) where: Base-Base interactions energy: -72.481 where: short stacking energy: -41.932 Base-Backbone interact. energy: -1.037 local terms energy: -114.891731 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: 15.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -793.468445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.468445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.468445 (E_RNA) where: Base-Base interactions energy: -542.930 where: short stacking energy: -235.318 Base-Backbone interact. energy: -1.300 local terms energy: -249.238323 where: bonds (distance) C4'-P energy: -47.935 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -47.084 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -69.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -738.791786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.791786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.791786 (E_RNA) where: Base-Base interactions energy: -491.751 where: short stacking energy: -217.663 Base-Backbone interact. energy: 0.142 local terms energy: -247.182611 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -57.907 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -62.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -727.699937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.699937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.699937 (E_RNA) where: Base-Base interactions energy: -493.170 where: short stacking energy: -209.872 Base-Backbone interact. energy: -0.445 local terms energy: -234.084383 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -63.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -671.490537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.490537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.490537 (E_RNA) where: Base-Base interactions energy: -451.227 where: short stacking energy: -185.433 Base-Backbone interact. energy: -0.974 local terms energy: -219.289815 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -49.954 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: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -594.077986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.077986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.077986 (E_RNA) where: Base-Base interactions energy: -405.939 where: short stacking energy: -185.886 Base-Backbone interact. energy: -0.288 local terms energy: -187.851157 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -657.685054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.685054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.685054 (E_RNA) where: Base-Base interactions energy: -433.205 where: short stacking energy: -176.185 Base-Backbone interact. energy: 0.685 local terms energy: -225.165224 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -59.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -382.487768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.487768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.487768 (E_RNA) where: Base-Base interactions energy: -240.175 where: short stacking energy: -93.255 Base-Backbone interact. energy: -0.364 local terms energy: -141.948037 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -12.693 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: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -379.511478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.511478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.511478 (E_RNA) where: Base-Base interactions energy: -215.354 where: short stacking energy: -115.557 Base-Backbone interact. energy: -0.773 local terms energy: -163.384562 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -19.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -256.986289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.986289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.986289 (E_RNA) where: Base-Base interactions energy: -112.773 where: short stacking energy: -70.480 Base-Backbone interact. energy: 0.124 local terms energy: -144.336491 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -2.642 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: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -213.215313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.215313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.215313 (E_RNA) where: Base-Base interactions energy: -77.785 where: short stacking energy: -69.352 Base-Backbone interact. energy: -0.666 local terms energy: -134.764629 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -10.039 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: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -790.491381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.491381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.491381 (E_RNA) where: Base-Base interactions energy: -547.138 where: short stacking energy: -232.026 Base-Backbone interact. energy: -0.756 local terms energy: -242.597686 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -65.184 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: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -745.911702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.911702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.911702 (E_RNA) where: Base-Base interactions energy: -508.379 where: short stacking energy: -235.602 Base-Backbone interact. energy: -1.178 local terms energy: -236.354542 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -65.689 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: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -721.580302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.580302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.580302 (E_RNA) where: Base-Base interactions energy: -499.301 where: short stacking energy: -205.028 Base-Backbone interact. energy: -0.632 local terms energy: -221.647890 where: bonds (distance) C4'-P energy: -42.266 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -59.156 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: 452 Temperature: 1.050000 Total energy: -677.420931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.420931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.420931 (E_RNA) where: Base-Base interactions energy: -469.484 where: short stacking energy: -187.341 Base-Backbone interact. energy: 0.409 local terms energy: -208.346256 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -52.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -652.530860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.530860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.530860 (E_RNA) where: Base-Base interactions energy: -446.793 where: short stacking energy: -197.609 Base-Backbone interact. energy: -1.467 local terms energy: -204.270776 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -61.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -535.974578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.974578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.974578 (E_RNA) where: Base-Base interactions energy: -357.388 where: short stacking energy: -163.335 Base-Backbone interact. energy: 1.164 local terms energy: -179.750442 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -37.057 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: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -395.940552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.940552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.940552 (E_RNA) where: Base-Base interactions energy: -230.656 where: short stacking energy: -128.537 Base-Backbone interact. energy: -0.132 local terms energy: -165.152794 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -306.150551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.150551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.150551 (E_RNA) where: Base-Base interactions energy: -164.192 where: short stacking energy: -95.366 Base-Backbone interact. energy: -0.024 local terms energy: -141.934708 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -19.388 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: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -221.855202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.855202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.855202 (E_RNA) where: Base-Base interactions energy: -98.561 where: short stacking energy: -86.722 Base-Backbone interact. energy: 0.429 local terms energy: -123.724063 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -24.734 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: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -194.287559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.287559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.287559 (E_RNA) where: Base-Base interactions energy: -84.765 where: short stacking energy: -65.555 Base-Backbone interact. energy: -0.584 local terms energy: -108.938622 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -12.289 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: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -784.136284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.136284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.136284 (E_RNA) where: Base-Base interactions energy: -539.775 where: short stacking energy: -230.537 Base-Backbone interact. energy: -1.020 local terms energy: -243.341984 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -69.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -763.005568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.005568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.005568 (E_RNA) where: Base-Base interactions energy: -522.184 where: short stacking energy: -226.571 Base-Backbone interact. energy: -2.342 local terms energy: -238.479173 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -40.408 tors. eta vs tors. theta energy: -64.383 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: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -707.947097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.947097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.947097 (E_RNA) where: Base-Base interactions energy: -477.894 where: short stacking energy: -220.005 Base-Backbone interact. energy: 0.719 local terms energy: -230.772626 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -68.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -699.347021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.347021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.347021 (E_RNA) where: Base-Base interactions energy: -470.528 where: short stacking energy: -221.187 Base-Backbone interact. energy: -1.443 local terms energy: -227.375265 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -61.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -658.333842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.333842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.333842 (E_RNA) where: Base-Base interactions energy: -459.099 where: short stacking energy: -189.270 Base-Backbone interact. energy: 0.141 local terms energy: -199.376246 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -42.124 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: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -523.903214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.903214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.903214 (E_RNA) where: Base-Base interactions energy: -340.353 where: short stacking energy: -151.919 Base-Backbone interact. energy: 0.084 local terms energy: -183.634291 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -26.055 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: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -378.587435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.587435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.587435 (E_RNA) where: Base-Base interactions energy: -217.425 where: short stacking energy: -116.736 Base-Backbone interact. energy: -0.656 local terms energy: -160.505947 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -24.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -313.672952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.672952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.672952 (E_RNA) where: Base-Base interactions energy: -178.488 where: short stacking energy: -84.739 Base-Backbone interact. energy: -0.537 local terms energy: -134.647581 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -9.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -232.817686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.817686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.817686 (E_RNA) where: Base-Base interactions energy: -105.230 where: short stacking energy: -82.906 Base-Backbone interact. energy: 0.466 local terms energy: -128.054029 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: 0.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -202.639467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.639467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.639467 (E_RNA) where: Base-Base interactions energy: -87.078 where: short stacking energy: -75.556 Base-Backbone interact. energy: 0.039 local terms energy: -115.600933 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: 7.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -777.504541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.504541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.504541 (E_RNA) where: Base-Base interactions energy: -535.520 where: short stacking energy: -241.855 Base-Backbone interact. energy: -1.229 local terms energy: -240.755942 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -71.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -762.032224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.032224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.032224 (E_RNA) where: Base-Base interactions energy: -541.337 where: short stacking energy: -225.140 Base-Backbone interact. energy: 0.819 local terms energy: -221.513701 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -60.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -705.959341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.959341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.959341 (E_RNA) where: Base-Base interactions energy: -482.797 where: short stacking energy: -214.528 Base-Backbone interact. energy: -0.786 local terms energy: -222.375944 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -59.888 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: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -686.543465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.543465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.543465 (E_RNA) where: Base-Base interactions energy: -464.761 where: short stacking energy: -199.280 Base-Backbone interact. energy: -0.726 local terms energy: -221.056145 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -28.671 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: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -630.148075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.148075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.148075 (E_RNA) where: Base-Base interactions energy: -427.597 where: short stacking energy: -188.541 Base-Backbone interact. energy: -2.422 local terms energy: -200.129212 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -556.388697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.388697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.388697 (E_RNA) where: Base-Base interactions energy: -357.990 where: short stacking energy: -165.830 Base-Backbone interact. energy: -2.014 local terms energy: -196.384740 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -399.313200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.313200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.313200 (E_RNA) where: Base-Base interactions energy: -232.120 where: short stacking energy: -123.743 Base-Backbone interact. energy: -1.913 local terms energy: -165.280633 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -29.086 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: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -327.078682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.078682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.078682 (E_RNA) where: Base-Base interactions energy: -180.652 where: short stacking energy: -120.948 Base-Backbone interact. energy: -1.082 local terms energy: -145.345623 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -21.782 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: 454 Temperature: 1.300000 Total energy: -252.653197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.653197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.653197 (E_RNA) where: Base-Base interactions energy: -113.945 where: short stacking energy: -75.618 Base-Backbone interact. energy: 4.492 local terms energy: -143.199963 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -1.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -198.718810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.718810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.718810 (E_RNA) where: Base-Base interactions energy: -72.675 where: short stacking energy: -52.011 Base-Backbone interact. energy: 4.174 local terms energy: -130.217636 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: 1.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -770.500089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.500089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.500089 (E_RNA) where: Base-Base interactions energy: -540.192 where: short stacking energy: -231.869 Base-Backbone interact. energy: -0.235 local terms energy: -230.073033 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -61.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -756.960908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.960908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.960908 (E_RNA) where: Base-Base interactions energy: -519.748 where: short stacking energy: -234.462 Base-Backbone interact. energy: 0.349 local terms energy: -237.562030 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -47.090 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -65.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -701.753291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.753291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.753291 (E_RNA) where: Base-Base interactions energy: -470.964 where: short stacking energy: -199.793 Base-Backbone interact. energy: 0.715 local terms energy: -231.504880 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -60.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -696.745729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.745729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.745729 (E_RNA) where: Base-Base interactions energy: -467.477 where: short stacking energy: -202.061 Base-Backbone interact. energy: -0.011 local terms energy: -229.258311 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -68.851 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: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -629.287379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.287379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.287379 (E_RNA) where: Base-Base interactions energy: -428.695 where: short stacking energy: -178.444 Base-Backbone interact. energy: 0.601 local terms energy: -201.193490 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -554.554583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.554583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.554583 (E_RNA) where: Base-Base interactions energy: -357.311 where: short stacking energy: -165.725 Base-Backbone interact. energy: -2.223 local terms energy: -195.020073 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -414.508198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.508198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.508198 (E_RNA) where: Base-Base interactions energy: -255.275 where: short stacking energy: -122.903 Base-Backbone interact. energy: 0.063 local terms energy: -159.296913 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -308.514679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.514679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.514679 (E_RNA) where: Base-Base interactions energy: -160.499 where: short stacking energy: -82.428 Base-Backbone interact. energy: -0.076 local terms energy: -147.940180 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -8.283 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: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -254.302384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.302384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.302384 (E_RNA) where: Base-Base interactions energy: -112.897 where: short stacking energy: -73.202 Base-Backbone interact. energy: -1.205 local terms energy: -140.199792 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -3.648 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: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -209.756267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.756267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.756267 (E_RNA) where: Base-Base interactions energy: -84.869 where: short stacking energy: -66.907 Base-Backbone interact. energy: -0.621 local terms energy: -124.265799 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: 2.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -780.824911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.824911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.824911 (E_RNA) where: Base-Base interactions energy: -543.482 where: short stacking energy: -218.643 Base-Backbone interact. energy: -2.564 local terms energy: -234.779441 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -46.469 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -60.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -761.961185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.961185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.961185 (E_RNA) where: Base-Base interactions energy: -514.812 where: short stacking energy: -212.844 Base-Backbone interact. energy: -2.584 local terms energy: -244.565780 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -68.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -714.473229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.473229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.473229 (E_RNA) where: Base-Base interactions energy: -473.772 where: short stacking energy: -213.899 Base-Backbone interact. energy: -0.173 local terms energy: -240.528040 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -38.560 tors. eta vs tors. theta energy: -66.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -698.666855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.666855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.666855 (E_RNA) where: Base-Base interactions energy: -475.117 where: short stacking energy: -211.043 Base-Backbone interact. energy: 0.733 local terms energy: -224.283258 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -68.852 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: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -622.971041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.971041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.971041 (E_RNA) where: Base-Base interactions energy: -415.622 where: short stacking energy: -179.670 Base-Backbone interact. energy: -0.410 local terms energy: -206.938622 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -27.993 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: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -513.840610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.840610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.840610 (E_RNA) where: Base-Base interactions energy: -330.665 where: short stacking energy: -157.197 Base-Backbone interact. energy: -1.128 local terms energy: -182.047928 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -33.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -374.449012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.449012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.449012 (E_RNA) where: Base-Base interactions energy: -224.149 where: short stacking energy: -104.742 Base-Backbone interact. energy: 0.311 local terms energy: -150.610706 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -19.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -354.707440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.707440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.707440 (E_RNA) where: Base-Base interactions energy: -190.034 where: short stacking energy: -107.038 Base-Backbone interact. energy: -0.546 local terms energy: -164.127034 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -16.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -217.473198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.473198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.473198 (E_RNA) where: Base-Base interactions energy: -88.855 where: short stacking energy: -61.971 Base-Backbone interact. energy: -0.884 local terms energy: -127.733566 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: 5.579 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: 456 Temperature: 1.350000 Total energy: -206.198174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.198174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.198174 (E_RNA) where: Base-Base interactions energy: -82.827 where: short stacking energy: -68.922 Base-Backbone interact. energy: -2.319 local terms energy: -121.052350 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: 7.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -767.218219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.218219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.218219 (E_RNA) where: Base-Base interactions energy: -522.386 where: short stacking energy: -225.179 Base-Backbone interact. energy: -1.637 local terms energy: -243.195320 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -49.485 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -60.459 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: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -740.933906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.933906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.933906 (E_RNA) where: Base-Base interactions energy: -518.827 where: short stacking energy: -208.857 Base-Backbone interact. energy: -1.012 local terms energy: -221.094538 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -55.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -690.415001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.415001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.415001 (E_RNA) where: Base-Base interactions energy: -467.139 where: short stacking energy: -199.842 Base-Backbone interact. energy: -0.186 local terms energy: -223.090312 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -62.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -661.776001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.776001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.776001 (E_RNA) where: Base-Base interactions energy: -445.966 where: short stacking energy: -197.512 Base-Backbone interact. energy: -0.552 local terms energy: -215.257532 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -52.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -615.956311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.956311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.956311 (E_RNA) where: Base-Base interactions energy: -430.333 where: short stacking energy: -167.423 Base-Backbone interact. energy: 0.929 local terms energy: -186.552203 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -41.283 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: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -520.808058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.808058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.808058 (E_RNA) where: Base-Base interactions energy: -333.968 where: short stacking energy: -154.717 Base-Backbone interact. energy: -2.453 local terms energy: -184.387403 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -409.881404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.881404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.881404 (E_RNA) where: Base-Base interactions energy: -243.860 where: short stacking energy: -132.532 Base-Backbone interact. energy: -1.794 local terms energy: -164.227604 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -23.691 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: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -291.956142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.956142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.956142 (E_RNA) where: Base-Base interactions energy: -153.368 where: short stacking energy: -86.020 Base-Backbone interact. energy: 1.126 local terms energy: -139.714649 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -22.949 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: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -218.545039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.545039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.545039 (E_RNA) where: Base-Base interactions energy: -79.726 where: short stacking energy: -73.678 Base-Backbone interact. energy: -0.258 local terms energy: -138.561433 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -12.150 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: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -192.505135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.505135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.505135 (E_RNA) where: Base-Base interactions energy: -62.593 where: short stacking energy: -54.293 Base-Backbone interact. energy: -0.341 local terms energy: -129.571516 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: 10.200 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: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -764.018536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.018536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.018536 (E_RNA) where: Base-Base interactions energy: -532.027 where: short stacking energy: -216.077 Base-Backbone interact. energy: -1.011 local terms energy: -230.980387 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -48.372 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -59.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -749.080616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.080616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.080616 (E_RNA) where: Base-Base interactions energy: -524.631 where: short stacking energy: -229.472 Base-Backbone interact. energy: -0.324 local terms energy: -224.125217 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -60.005 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: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -713.664537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.664537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.664537 (E_RNA) where: Base-Base interactions energy: -481.455 where: short stacking energy: -205.904 Base-Backbone interact. energy: -1.123 local terms energy: -231.086285 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -65.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -675.683491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.683491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.683491 (E_RNA) where: Base-Base interactions energy: -443.746 where: short stacking energy: -208.008 Base-Backbone interact. energy: -0.175 local terms energy: -231.761876 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -50.411 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -62.113 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: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -614.379128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.379128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.379128 (E_RNA) where: Base-Base interactions energy: -427.437 where: short stacking energy: -177.495 Base-Backbone interact. energy: -2.150 local terms energy: -184.791664 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -16.740 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: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -543.603393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.603393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.603393 (E_RNA) where: Base-Base interactions energy: -360.011 where: short stacking energy: -160.862 Base-Backbone interact. energy: -1.714 local terms energy: -181.878415 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -413.679588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.679588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.679588 (E_RNA) where: Base-Base interactions energy: -242.835 where: short stacking energy: -120.427 Base-Backbone interact. energy: 0.895 local terms energy: -171.739222 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -24.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -283.308064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.308064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.308064 (E_RNA) where: Base-Base interactions energy: -154.282 where: short stacking energy: -93.111 Base-Backbone interact. energy: 2.530 local terms energy: -131.556222 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -6.567 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: 458 Temperature: 1.300000 Total energy: -225.638929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.638929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.638929 (E_RNA) where: Base-Base interactions energy: -93.123 where: short stacking energy: -70.837 Base-Backbone interact. energy: 2.053 local terms energy: -134.569303 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -21.771 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: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -196.551180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.551180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.551180 (E_RNA) where: Base-Base interactions energy: -78.714 where: short stacking energy: -71.861 Base-Backbone interact. energy: 4.956 local terms energy: -122.793389 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: 5.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -764.482340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.482340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.482340 (E_RNA) where: Base-Base interactions energy: -527.813 where: short stacking energy: -230.038 Base-Backbone interact. energy: -1.062 local terms energy: -235.606969 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -36.523 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: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -772.830536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.830536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.830536 (E_RNA) where: Base-Base interactions energy: -538.011 where: short stacking energy: -229.143 Base-Backbone interact. energy: -0.692 local terms energy: -234.127994 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -66.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -718.304541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.304541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.304541 (E_RNA) where: Base-Base interactions energy: -491.928 where: short stacking energy: -222.868 Base-Backbone interact. energy: -0.711 local terms energy: -225.665410 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -70.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -679.970557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.970557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.970557 (E_RNA) where: Base-Base interactions energy: -455.129 where: short stacking energy: -210.027 Base-Backbone interact. energy: 1.352 local terms energy: -226.193366 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -61.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -621.894904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.894904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.894904 (E_RNA) where: Base-Base interactions energy: -405.974 where: short stacking energy: -157.342 Base-Backbone interact. energy: -2.181 local terms energy: -213.739330 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -46.003 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: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -534.425792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.425792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.425792 (E_RNA) where: Base-Base interactions energy: -335.049 where: short stacking energy: -141.032 Base-Backbone interact. energy: -1.165 local terms energy: -198.211771 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -33.775 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: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -407.506730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.506730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.506730 (E_RNA) where: Base-Base interactions energy: -248.426 where: short stacking energy: -114.732 Base-Backbone interact. energy: 0.299 local terms energy: -159.380139 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -12.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -245.474959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.474959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.474959 (E_RNA) where: Base-Base interactions energy: -110.400 where: short stacking energy: -72.992 Base-Backbone interact. energy: -1.100 local terms energy: -133.975466 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -0.053 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: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -272.824413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.824413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.824413 (E_RNA) where: Base-Base interactions energy: -144.364 where: short stacking energy: -69.916 Base-Backbone interact. energy: 3.002 local terms energy: -131.462623 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: 8.258 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: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -190.483116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.483116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.483116 (E_RNA) where: Base-Base interactions energy: -65.308 where: short stacking energy: -53.459 Base-Backbone interact. energy: 1.414 local terms energy: -126.589578 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: 1.816 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: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -766.337912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.337912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.337912 (E_RNA) where: Base-Base interactions energy: -521.662 where: short stacking energy: -230.985 Base-Backbone interact. energy: -0.649 local terms energy: -244.027118 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -65.019 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: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -760.504438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.504438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.504438 (E_RNA) where: Base-Base interactions energy: -530.196 where: short stacking energy: -225.877 Base-Backbone interact. energy: -1.028 local terms energy: -229.280654 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -65.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -705.417882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.417882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.417882 (E_RNA) where: Base-Base interactions energy: -477.016 where: short stacking energy: -188.983 Base-Backbone interact. energy: -0.706 local terms energy: -227.695399 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -57.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -697.233640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.233640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.233640 (E_RNA) where: Base-Base interactions energy: -458.562 where: short stacking energy: -202.293 Base-Backbone interact. energy: -0.790 local terms energy: -237.881948 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -64.016 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: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -634.771082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.771082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.771082 (E_RNA) where: Base-Base interactions energy: -423.266 where: short stacking energy: -188.481 Base-Backbone interact. energy: -0.080 local terms energy: -211.425103 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -50.941 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: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -560.368211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.368211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.368211 (E_RNA) where: Base-Base interactions energy: -361.685 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.226 local terms energy: -198.456507 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -411.265634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.265634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.265634 (E_RNA) where: Base-Base interactions energy: -233.507 where: short stacking energy: -120.478 Base-Backbone interact. energy: -0.702 local terms energy: -177.056761 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -27.256 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: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -242.707782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.707782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.707782 (E_RNA) where: Base-Base interactions energy: -116.534 where: short stacking energy: -82.804 Base-Backbone interact. energy: -0.719 local terms energy: -125.455316 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -19.037 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: 460 Temperature: 1.300000 Total energy: -244.718699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.718699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.718699 (E_RNA) where: Base-Base interactions energy: -100.133 where: short stacking energy: -70.502 Base-Backbone interact. energy: 0.670 local terms energy: -145.256259 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: 8.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -198.363496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.363496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.363496 (E_RNA) where: Base-Base interactions energy: -67.892 where: short stacking energy: -66.214 Base-Backbone interact. energy: -1.206 local terms energy: -129.265137 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: 2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -771.253621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.253621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.253621 (E_RNA) where: Base-Base interactions energy: -540.439 where: short stacking energy: -236.184 Base-Backbone interact. energy: -0.945 local terms energy: -229.869512 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -65.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -765.517440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.517440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.517440 (E_RNA) where: Base-Base interactions energy: -527.675 where: short stacking energy: -221.703 Base-Backbone interact. energy: -0.325 local terms energy: -237.517534 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -67.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -723.730476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.730476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.730476 (E_RNA) where: Base-Base interactions energy: -492.717 where: short stacking energy: -220.096 Base-Backbone interact. energy: -1.154 local terms energy: -229.859270 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -65.006 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: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -656.851986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.851986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.851986 (E_RNA) where: Base-Base interactions energy: -443.120 where: short stacking energy: -193.518 Base-Backbone interact. energy: -0.804 local terms energy: -212.928283 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -51.932 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: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -652.118121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.118121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.118121 (E_RNA) where: Base-Base interactions energy: -435.299 where: short stacking energy: -187.581 Base-Backbone interact. energy: 0.027 local terms energy: -216.846065 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -54.913 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: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -551.730012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.730012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.730012 (E_RNA) where: Base-Base interactions energy: -382.428 where: short stacking energy: -148.411 Base-Backbone interact. energy: 2.118 local terms energy: -171.419545 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -411.371001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.371001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.371001 (E_RNA) where: Base-Base interactions energy: -245.120 where: short stacking energy: -122.601 Base-Backbone interact. energy: -0.476 local terms energy: -165.774872 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -27.156 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: 461 Temperature: 1.250000 Total energy: -281.234977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.234977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.234977 (E_RNA) where: Base-Base interactions energy: -135.860 where: short stacking energy: -87.712 Base-Backbone interact. energy: 1.595 local terms energy: -146.970586 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -29.620 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: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -233.018303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.018303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.018303 (E_RNA) where: Base-Base interactions energy: -76.275 where: short stacking energy: -62.057 Base-Backbone interact. energy: -0.635 local terms energy: -156.107842 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -204.638186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.638186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.638186 (E_RNA) where: Base-Base interactions energy: -68.262 where: short stacking energy: -49.269 Base-Backbone interact. energy: 2.671 local terms energy: -139.047248 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: 4.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -775.272141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.272141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.272141 (E_RNA) where: Base-Base interactions energy: -538.620 where: short stacking energy: -223.037 Base-Backbone interact. energy: -0.737 local terms energy: -235.914430 where: bonds (distance) C4'-P energy: -50.109 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -67.698 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: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -761.349054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.349054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.349054 (E_RNA) where: Base-Base interactions energy: -536.184 where: short stacking energy: -235.458 Base-Backbone interact. energy: -0.249 local terms energy: -224.916264 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -61.929 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: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -706.640411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.640411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.640411 (E_RNA) where: Base-Base interactions energy: -486.887 where: short stacking energy: -201.009 Base-Backbone interact. energy: -0.557 local terms energy: -219.196594 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -56.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -656.286096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.286096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.286096 (E_RNA) where: Base-Base interactions energy: -443.439 where: short stacking energy: -192.199 Base-Backbone interact. energy: -0.348 local terms energy: -212.499526 where: bonds (distance) C4'-P energy: -51.056 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -653.584671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.584671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.584671 (E_RNA) where: Base-Base interactions energy: -433.519 where: short stacking energy: -182.060 Base-Backbone interact. energy: -0.770 local terms energy: -219.295350 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -28.900 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: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -554.494029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.494029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.494029 (E_RNA) where: Base-Base interactions energy: -359.322 where: short stacking energy: -165.428 Base-Backbone interact. energy: -0.381 local terms energy: -194.790853 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -397.645424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.645424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.645424 (E_RNA) where: Base-Base interactions energy: -237.179 where: short stacking energy: -108.547 Base-Backbone interact. energy: -1.447 local terms energy: -159.018712 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -284.922696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.922696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.922696 (E_RNA) where: Base-Base interactions energy: -132.943 where: short stacking energy: -72.328 Base-Backbone interact. energy: 1.846 local terms energy: -153.825747 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -0.999 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: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -225.061435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.061435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.061435 (E_RNA) where: Base-Base interactions energy: -95.344 where: short stacking energy: -56.579 Base-Backbone interact. energy: 3.224 local terms energy: -132.941083 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: 11.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -209.538722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.538722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.538722 (E_RNA) where: Base-Base interactions energy: -83.855 where: short stacking energy: -65.507 Base-Backbone interact. energy: 2.184 local terms energy: -127.867451 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -779.065149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.065149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.065149 (E_RNA) where: Base-Base interactions energy: -533.720 where: short stacking energy: -227.146 Base-Backbone interact. energy: -0.313 local terms energy: -245.032367 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -68.998 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: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -761.073151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.073151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.073151 (E_RNA) where: Base-Base interactions energy: -521.273 where: short stacking energy: -222.025 Base-Backbone interact. energy: 1.956 local terms energy: -241.756639 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -37.657 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: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -720.136433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.136433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.136433 (E_RNA) where: Base-Base interactions energy: -493.220 where: short stacking energy: -204.354 Base-Backbone interact. energy: -0.572 local terms energy: -226.344435 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -58.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -683.945537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.945537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.945537 (E_RNA) where: Base-Base interactions energy: -456.925 where: short stacking energy: -208.224 Base-Backbone interact. energy: -1.044 local terms energy: -225.977297 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -35.539 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: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -651.042836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.042836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.042836 (E_RNA) where: Base-Base interactions energy: -438.295 where: short stacking energy: -201.621 Base-Backbone interact. energy: -0.328 local terms energy: -212.420125 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -540.218898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.218898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.218898 (E_RNA) where: Base-Base interactions energy: -357.831 where: short stacking energy: -148.440 Base-Backbone interact. energy: 0.979 local terms energy: -183.366754 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -31.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -399.936173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.936173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.936173 (E_RNA) where: Base-Base interactions energy: -243.553 where: short stacking energy: -130.769 Base-Backbone interact. energy: -0.439 local terms energy: -155.944155 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -20.747 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: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -340.579767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.579767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.579767 (E_RNA) where: Base-Base interactions energy: -183.035 where: short stacking energy: -105.597 Base-Backbone interact. energy: -0.852 local terms energy: -156.692894 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -9.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -293.018640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.018640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.018640 (E_RNA) where: Base-Base interactions energy: -148.673 where: short stacking energy: -107.075 Base-Backbone interact. energy: -0.517 local terms energy: -143.828763 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -13.012 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: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -204.920281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.920281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.920281 (E_RNA) where: Base-Base interactions energy: -59.473 where: short stacking energy: -41.299 Base-Backbone interact. energy: 2.792 local terms energy: -148.238878 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: 3.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -788.946361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.946361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.946361 (E_RNA) where: Base-Base interactions energy: -556.242 where: short stacking energy: -238.179 Base-Backbone interact. energy: -1.162 local terms energy: -231.541958 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -65.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -761.408924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.408924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.408924 (E_RNA) where: Base-Base interactions energy: -514.039 where: short stacking energy: -209.689 Base-Backbone interact. energy: -0.832 local terms energy: -246.538233 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -65.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -707.121765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.121765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.121765 (E_RNA) where: Base-Base interactions energy: -465.257 where: short stacking energy: -213.383 Base-Backbone interact. energy: -0.332 local terms energy: -241.532631 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -65.623 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: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -691.039135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.039135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.039135 (E_RNA) where: Base-Base interactions energy: -458.475 where: short stacking energy: -192.491 Base-Backbone interact. energy: -3.995 local terms energy: -228.569288 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -57.778 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: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -634.432592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.432592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.432592 (E_RNA) where: Base-Base interactions energy: -437.721 where: short stacking energy: -201.479 Base-Backbone interact. energy: -1.832 local terms energy: -194.879918 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -53.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -540.748309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.748309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.748309 (E_RNA) where: Base-Base interactions energy: -360.013 where: short stacking energy: -156.267 Base-Backbone interact. energy: -0.551 local terms energy: -180.184892 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -29.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -403.955467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.955467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.955467 (E_RNA) where: Base-Base interactions energy: -256.879 where: short stacking energy: -125.484 Base-Backbone interact. energy: 1.278 local terms energy: -148.354108 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -18.409 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: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -326.698082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.698082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.698082 (E_RNA) where: Base-Base interactions energy: -161.805 where: short stacking energy: -81.374 Base-Backbone interact. energy: -1.152 local terms energy: -163.741049 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -11.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -373.199562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.199562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.199562 (E_RNA) where: Base-Base interactions energy: -218.309 where: short stacking energy: -127.067 Base-Backbone interact. energy: -0.307 local terms energy: -154.583209 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -211.467670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.467670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.467670 (E_RNA) where: Base-Base interactions energy: -75.024 where: short stacking energy: -60.452 Base-Backbone interact. energy: -1.434 local terms energy: -135.009660 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -1.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -759.057206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.057206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.057206 (E_RNA) where: Base-Base interactions energy: -518.878 where: short stacking energy: -219.405 Base-Backbone interact. energy: -0.878 local terms energy: -239.300676 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -68.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -740.006420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.006420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.006420 (E_RNA) where: Base-Base interactions energy: -508.701 where: short stacking energy: -217.108 Base-Backbone interact. energy: 0.493 local terms energy: -231.798328 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -58.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -681.689211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.689211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.689211 (E_RNA) where: Base-Base interactions energy: -454.258 where: short stacking energy: -198.373 Base-Backbone interact. energy: -0.874 local terms energy: -226.557028 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -59.321 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: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -692.071106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.071106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.071106 (E_RNA) where: Base-Base interactions energy: -464.219 where: short stacking energy: -202.432 Base-Backbone interact. energy: -0.480 local terms energy: -227.371812 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -64.460 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: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -617.812637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.812637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.812637 (E_RNA) where: Base-Base interactions energy: -414.111 where: short stacking energy: -159.734 Base-Backbone interact. energy: -2.697 local terms energy: -201.004086 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -454.266401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.266401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.266401 (E_RNA) where: Base-Base interactions energy: -273.116 where: short stacking energy: -121.272 Base-Backbone interact. energy: 1.383 local terms energy: -182.532959 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -31.327 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: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -506.003656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.003656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.003656 (E_RNA) where: Base-Base interactions energy: -316.029 where: short stacking energy: -139.928 Base-Backbone interact. energy: 0.883 local terms energy: -190.856819 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -42.981 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: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -341.249341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.249341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.249341 (E_RNA) where: Base-Base interactions energy: -177.260 where: short stacking energy: -99.692 Base-Backbone interact. energy: 1.672 local terms energy: -165.662212 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -19.455 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: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -260.581922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.581922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.581922 (E_RNA) where: Base-Base interactions energy: -120.501 where: short stacking energy: -81.187 Base-Backbone interact. energy: 0.974 local terms energy: -141.055331 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -10.824 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: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -204.345518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.345518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.345518 (E_RNA) where: Base-Base interactions energy: -86.939 where: short stacking energy: -80.279 Base-Backbone interact. energy: 0.366 local terms energy: -117.772375 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -2.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -782.223986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.223986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.223986 (E_RNA) where: Base-Base interactions energy: -541.079 where: short stacking energy: -228.955 Base-Backbone interact. energy: -0.380 local terms energy: -240.764342 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -71.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -744.837001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.837001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.837001 (E_RNA) where: Base-Base interactions energy: -506.104 where: short stacking energy: -231.189 Base-Backbone interact. energy: -1.172 local terms energy: -237.560713 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -47.422 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -68.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -689.802753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.802753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.802753 (E_RNA) where: Base-Base interactions energy: -474.004 where: short stacking energy: -201.519 Base-Backbone interact. energy: -1.093 local terms energy: -214.706100 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -29.419 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: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -663.346226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.346226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.346226 (E_RNA) where: Base-Base interactions energy: -457.436 where: short stacking energy: -200.133 Base-Backbone interact. energy: -0.720 local terms energy: -205.190495 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -57.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -608.450313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.450313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.450313 (E_RNA) where: Base-Base interactions energy: -417.526 where: short stacking energy: -192.218 Base-Backbone interact. energy: -0.980 local terms energy: -189.944529 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -47.739 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: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -452.448896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.448896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.448896 (E_RNA) where: Base-Base interactions energy: -290.806 where: short stacking energy: -125.641 Base-Backbone interact. energy: 0.289 local terms energy: -161.932294 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -40.970 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -20.947 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: 466 Temperature: 1.200000 Total energy: -478.094652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.094652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.094652 (E_RNA) where: Base-Base interactions energy: -314.978 where: short stacking energy: -154.751 Base-Backbone interact. energy: -1.123 local terms energy: -161.993421 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -30.389 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: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -320.052732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.052732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.052732 (E_RNA) where: Base-Base interactions energy: -174.192 where: short stacking energy: -91.339 Base-Backbone interact. energy: -0.580 local terms energy: -145.279904 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -13.271 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: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -279.071126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.071126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.071126 (E_RNA) where: Base-Base interactions energy: -129.475 where: short stacking energy: -90.576 Base-Backbone interact. energy: -1.228 local terms energy: -148.367970 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -8.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -247.584968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.584968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.584968 (E_RNA) where: Base-Base interactions energy: -116.607 where: short stacking energy: -66.485 Base-Backbone interact. energy: -0.814 local terms energy: -130.163239 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: 4.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -775.784817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.784817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.784817 (E_RNA) where: Base-Base interactions energy: -539.167 where: short stacking energy: -226.473 Base-Backbone interact. energy: -1.306 local terms energy: -235.311558 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -26.625 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: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -753.805880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.805880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.805880 (E_RNA) where: Base-Base interactions energy: -530.624 where: short stacking energy: -236.932 Base-Backbone interact. energy: -0.759 local terms energy: -222.422455 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -62.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -702.385339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.385339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.385339 (E_RNA) where: Base-Base interactions energy: -467.669 where: short stacking energy: -199.104 Base-Backbone interact. energy: -0.595 local terms energy: -234.121762 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -56.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -688.806212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.806212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.806212 (E_RNA) where: Base-Base interactions energy: -472.648 where: short stacking energy: -208.373 Base-Backbone interact. energy: -0.188 local terms energy: -215.969667 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -63.334 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: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -604.248840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.248840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.248840 (E_RNA) where: Base-Base interactions energy: -399.509 where: short stacking energy: -165.558 Base-Backbone interact. energy: -0.029 local terms energy: -204.710596 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -27.661 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: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -496.203495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.203495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.203495 (E_RNA) where: Base-Base interactions energy: -308.587 where: short stacking energy: -149.656 Base-Backbone interact. energy: 1.656 local terms energy: -189.271981 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -34.133 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: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -497.538053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.538053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.538053 (E_RNA) where: Base-Base interactions energy: -311.883 where: short stacking energy: -146.571 Base-Backbone interact. energy: 1.979 local terms energy: -187.634547 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -368.461500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.461500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.461500 (E_RNA) where: Base-Base interactions energy: -211.677 where: short stacking energy: -110.725 Base-Backbone interact. energy: -2.857 local terms energy: -153.928349 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -14.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -265.193686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.193686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.193686 (E_RNA) where: Base-Base interactions energy: -125.021 where: short stacking energy: -69.909 Base-Backbone interact. energy: -1.050 local terms energy: -139.122465 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: 3.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -221.421482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.421482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.421482 (E_RNA) where: Base-Base interactions energy: -84.474 where: short stacking energy: -54.455 Base-Backbone interact. energy: -0.752 local terms energy: -136.195763 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: 0.335 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: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -783.769596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.769596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.769596 (E_RNA) where: Base-Base interactions energy: -531.071 where: short stacking energy: -227.409 Base-Backbone interact. energy: -1.894 local terms energy: -250.804859 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -52.378 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -66.410 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: 468 Temperature: 0.950000 Total energy: -734.822479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.822479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.822479 (E_RNA) where: Base-Base interactions energy: -511.210 where: short stacking energy: -214.075 Base-Backbone interact. energy: -0.458 local terms energy: -223.154319 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -59.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -705.570459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.570459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.570459 (E_RNA) where: Base-Base interactions energy: -476.764 where: short stacking energy: -210.537 Base-Backbone interact. energy: -1.113 local terms energy: -227.693454 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -63.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -677.472716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.472716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.472716 (E_RNA) where: Base-Base interactions energy: -452.892 where: short stacking energy: -205.426 Base-Backbone interact. energy: -0.188 local terms energy: -224.392966 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -60.531 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: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -609.839106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.839106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.839106 (E_RNA) where: Base-Base interactions energy: -414.358 where: short stacking energy: -174.875 Base-Backbone interact. energy: -1.307 local terms energy: -194.174393 where: bonds (distance) C4'-P energy: -50.875 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -33.672 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: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -507.367241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.367241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.367241 (E_RNA) where: Base-Base interactions energy: -312.808 where: short stacking energy: -157.942 Base-Backbone interact. energy: -1.317 local terms energy: -193.241736 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -563.056341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.056341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.056341 (E_RNA) where: Base-Base interactions energy: -376.339 where: short stacking energy: -170.873 Base-Backbone interact. energy: -1.447 local terms energy: -185.270125 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -48.629 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: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -360.029348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.029348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.029348 (E_RNA) where: Base-Base interactions energy: -190.174 where: short stacking energy: -105.297 Base-Backbone interact. energy: -0.314 local terms energy: -169.541876 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -30.245 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: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -297.573467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.573467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.573467 (E_RNA) where: Base-Base interactions energy: -149.699 where: short stacking energy: -82.124 Base-Backbone interact. energy: -0.046 local terms energy: -147.827983 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -4.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -213.256384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.256384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.256384 (E_RNA) where: Base-Base interactions energy: -87.828 where: short stacking energy: -56.270 Base-Backbone interact. energy: -1.207 local terms energy: -124.221336 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: 9.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -789.236657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.236657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.236657 (E_RNA) where: Base-Base interactions energy: -556.780 where: short stacking energy: -229.568 Base-Backbone interact. energy: -0.654 local terms energy: -231.802792 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -65.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -752.290967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.290967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.290967 (E_RNA) where: Base-Base interactions energy: -526.948 where: short stacking energy: -220.146 Base-Backbone interact. energy: -0.693 local terms energy: -224.650275 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -29.128 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: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -725.294943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.294943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.294943 (E_RNA) where: Base-Base interactions energy: -485.731 where: short stacking energy: -210.881 Base-Backbone interact. energy: -0.847 local terms energy: -238.716269 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -68.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -671.208385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.208385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.208385 (E_RNA) where: Base-Base interactions energy: -453.789 where: short stacking energy: -194.495 Base-Backbone interact. energy: -0.431 local terms energy: -216.988075 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -56.296 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: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -609.315491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.315491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.315491 (E_RNA) where: Base-Base interactions energy: -416.325 where: short stacking energy: -167.946 Base-Backbone interact. energy: -1.056 local terms energy: -191.934929 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -617.794558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.794558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.794558 (E_RNA) where: Base-Base interactions energy: -408.472 where: short stacking energy: -178.295 Base-Backbone interact. energy: 0.801 local terms energy: -210.123634 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -474.268070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.268070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.268070 (E_RNA) where: Base-Base interactions energy: -299.862 where: short stacking energy: -140.847 Base-Backbone interact. energy: -2.223 local terms energy: -172.183780 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -32.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -287.179651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.179651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.179651 (E_RNA) where: Base-Base interactions energy: -142.999 where: short stacking energy: -77.084 Base-Backbone interact. energy: -0.899 local terms energy: -143.281227 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -37.477 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -15.268 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: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -291.150745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.150745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.150745 (E_RNA) where: Base-Base interactions energy: -143.067 where: short stacking energy: -72.388 Base-Backbone interact. energy: 0.837 local terms energy: -148.920924 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -9.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -231.741388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.741388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.741388 (E_RNA) where: Base-Base interactions energy: -102.567 where: short stacking energy: -74.858 Base-Backbone interact. energy: -0.215 local terms energy: -128.959210 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: 8.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -781.974457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.974457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.974457 (E_RNA) where: Base-Base interactions energy: -535.736 where: short stacking energy: -227.290 Base-Backbone interact. energy: -0.551 local terms energy: -245.688280 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -70.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -759.628634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.628634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.628634 (E_RNA) where: Base-Base interactions energy: -519.714 where: short stacking energy: -223.236 Base-Backbone interact. energy: -0.775 local terms energy: -239.140282 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -54.242 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -64.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -729.748360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.748360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.748360 (E_RNA) where: Base-Base interactions energy: -500.057 where: short stacking energy: -202.812 Base-Backbone interact. energy: 0.402 local terms energy: -230.093052 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -61.091 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: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -680.136793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.136793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.136793 (E_RNA) where: Base-Base interactions energy: -465.647 where: short stacking energy: -196.683 Base-Backbone interact. energy: 0.573 local terms energy: -215.063556 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -55.032 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: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -641.485943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.485943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.485943 (E_RNA) where: Base-Base interactions energy: -440.512 where: short stacking energy: -194.456 Base-Backbone interact. energy: -0.812 local terms energy: -200.161560 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -49.717 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: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -608.175182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.175182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.175182 (E_RNA) where: Base-Base interactions energy: -400.828 where: short stacking energy: -190.340 Base-Backbone interact. energy: -0.441 local terms energy: -206.905688 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -528.345146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.345146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.345146 (E_RNA) where: Base-Base interactions energy: -350.393 where: short stacking energy: -149.882 Base-Backbone interact. energy: -1.260 local terms energy: -176.692167 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -249.698345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.698345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.698345 (E_RNA) where: Base-Base interactions energy: -105.347 where: short stacking energy: -98.615 Base-Backbone interact. energy: -0.232 local terms energy: -144.119459 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -18.284 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: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -249.120140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.120140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.120140 (E_RNA) where: Base-Base interactions energy: -132.616 where: short stacking energy: -68.767 Base-Backbone interact. energy: 0.932 local terms energy: -117.436224 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: 3.898 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: 470 Temperature: 1.350000 Total energy: -205.334525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.334525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.334525 (E_RNA) where: Base-Base interactions energy: -80.439 where: short stacking energy: -60.560 Base-Backbone interact. energy: -1.702 local terms energy: -123.193463 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: 1.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -772.736645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.736645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.736645 (E_RNA) where: Base-Base interactions energy: -540.801 where: short stacking energy: -211.800 Base-Backbone interact. energy: -2.157 local terms energy: -229.779126 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -64.813 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: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -765.383419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.383419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.383419 (E_RNA) where: Base-Base interactions energy: -534.874 where: short stacking energy: -237.736 Base-Backbone interact. energy: -1.895 local terms energy: -228.614563 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -65.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -741.514530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.514530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.514530 (E_RNA) where: Base-Base interactions energy: -504.590 where: short stacking energy: -216.701 Base-Backbone interact. energy: -0.083 local terms energy: -236.841764 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -60.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -648.964556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.964556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.964556 (E_RNA) where: Base-Base interactions energy: -444.480 where: short stacking energy: -181.706 Base-Backbone interact. energy: 3.021 local terms energy: -207.505934 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -42.580 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: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -622.781874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.781874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.781874 (E_RNA) where: Base-Base interactions energy: -417.208 where: short stacking energy: -181.363 Base-Backbone interact. energy: -0.595 local terms energy: -204.979392 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -624.360585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.360585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.360585 (E_RNA) where: Base-Base interactions energy: -420.821 where: short stacking energy: -187.536 Base-Backbone interact. energy: -0.588 local terms energy: -202.952454 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -52.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -515.170789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.170789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.170789 (E_RNA) where: Base-Base interactions energy: -339.030 where: short stacking energy: -150.177 Base-Backbone interact. energy: 2.876 local terms energy: -179.016775 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -33.732 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: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -262.600846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.600846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.600846 (E_RNA) where: Base-Base interactions energy: -110.879 where: short stacking energy: -75.135 Base-Backbone interact. energy: -1.977 local terms energy: -149.745064 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -7.304 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: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -240.744139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.744139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.744139 (E_RNA) where: Base-Base interactions energy: -111.149 where: short stacking energy: -66.681 Base-Backbone interact. energy: 2.044 local terms energy: -131.638377 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: 7.718 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: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -202.540282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.540282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.540282 (E_RNA) where: Base-Base interactions energy: -68.304 where: short stacking energy: -61.299 Base-Backbone interact. energy: -0.865 local terms energy: -133.370620 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: 3.113 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: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -780.673428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.673428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.673428 (E_RNA) where: Base-Base interactions energy: -542.813 where: short stacking energy: -224.707 Base-Backbone interact. energy: -0.748 local terms energy: -237.112283 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -66.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -756.192075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.192075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.192075 (E_RNA) where: Base-Base interactions energy: -520.300 where: short stacking energy: -228.733 Base-Backbone interact. energy: 1.513 local terms energy: -237.405567 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -61.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -729.044898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.044898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.044898 (E_RNA) where: Base-Base interactions energy: -503.662 where: short stacking energy: -205.120 Base-Backbone interact. energy: -1.220 local terms energy: -224.163678 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -58.680 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: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -641.070873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.070873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.070873 (E_RNA) where: Base-Base interactions energy: -440.065 where: short stacking energy: -172.136 Base-Backbone interact. energy: -0.462 local terms energy: -200.544087 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -674.898059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.898059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.898059 (E_RNA) where: Base-Base interactions energy: -446.325 where: short stacking energy: -199.619 Base-Backbone interact. energy: -1.631 local terms energy: -226.942467 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -56.854 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: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -603.700634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.700634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.700634 (E_RNA) where: Base-Base interactions energy: -411.273 where: short stacking energy: -190.493 Base-Backbone interact. energy: -0.430 local terms energy: -191.997701 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -488.977669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.977669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.977669 (E_RNA) where: Base-Base interactions energy: -328.717 where: short stacking energy: -136.416 Base-Backbone interact. energy: -0.976 local terms energy: -159.284485 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -290.704160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.704160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.704160 (E_RNA) where: Base-Base interactions energy: -146.706 where: short stacking energy: -82.191 Base-Backbone interact. energy: -0.669 local terms energy: -143.329439 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -8.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -255.956864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.956864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.956864 (E_RNA) where: Base-Base interactions energy: -127.660 where: short stacking energy: -79.351 Base-Backbone interact. energy: 4.135 local terms energy: -132.431998 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -1.048 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: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -228.862133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.862133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.862133 (E_RNA) where: Base-Base interactions energy: -99.039 where: short stacking energy: -72.980 Base-Backbone interact. energy: -0.782 local terms energy: -129.041517 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -8.239 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: 473 Temperature: 0.900000 Total energy: -786.430776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.430776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.430776 (E_RNA) where: Base-Base interactions energy: -548.188 where: short stacking energy: -225.617 Base-Backbone interact. energy: -1.304 local terms energy: -236.938248 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -63.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -752.315563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.315563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.315563 (E_RNA) where: Base-Base interactions energy: -525.796 where: short stacking energy: -229.760 Base-Backbone interact. energy: -0.457 local terms energy: -226.062625 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -65.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -743.598733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.598733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.598733 (E_RNA) where: Base-Base interactions energy: -505.222 where: short stacking energy: -217.830 Base-Backbone interact. energy: -1.907 local terms energy: -236.469820 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -58.566 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: 473 Temperature: 1.050000 Total energy: -698.582808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.582808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.582808 (E_RNA) where: Base-Base interactions energy: -457.702 where: short stacking energy: -203.016 Base-Backbone interact. energy: -0.556 local terms energy: -240.324176 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -63.147 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: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -643.680654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.680654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.680654 (E_RNA) where: Base-Base interactions energy: -422.422 where: short stacking energy: -174.160 Base-Backbone interact. energy: -2.896 local terms energy: -218.362950 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -49.142 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: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -609.358498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.358498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.358498 (E_RNA) where: Base-Base interactions energy: -399.171 where: short stacking energy: -183.219 Base-Backbone interact. energy: -0.135 local terms energy: -210.052078 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -58.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -515.990620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.990620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.990620 (E_RNA) where: Base-Base interactions energy: -327.828 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.366 local terms energy: -187.795857 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -275.801397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.801397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.801397 (E_RNA) where: Base-Base interactions energy: -138.340 where: short stacking energy: -95.429 Base-Backbone interact. energy: 1.585 local terms energy: -139.045984 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -16.564 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: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -243.553727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.553727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.553727 (E_RNA) where: Base-Base interactions energy: -100.057 where: short stacking energy: -75.213 Base-Backbone interact. energy: 8.696 local terms energy: -152.192301 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -5.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -199.210997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.210997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.210997 (E_RNA) where: Base-Base interactions energy: -82.627 where: short stacking energy: -45.700 Base-Backbone interact. energy: -0.925 local terms energy: -115.659012 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -23.191 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: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -760.604813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.604813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.604813 (E_RNA) where: Base-Base interactions energy: -518.646 where: short stacking energy: -229.230 Base-Backbone interact. energy: -0.299 local terms energy: -241.659581 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -64.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -775.600940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.600940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.600940 (E_RNA) where: Base-Base interactions energy: -545.034 where: short stacking energy: -233.653 Base-Backbone interact. energy: -1.512 local terms energy: -229.054237 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -35.005 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: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -733.190978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.190978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.190978 (E_RNA) where: Base-Base interactions energy: -514.080 where: short stacking energy: -220.729 Base-Backbone interact. energy: -1.173 local terms energy: -217.937792 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -65.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -690.047184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.047184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.047184 (E_RNA) where: Base-Base interactions energy: -461.991 where: short stacking energy: -209.270 Base-Backbone interact. energy: -1.240 local terms energy: -226.816748 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -58.977 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: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -624.919042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.919042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.919042 (E_RNA) where: Base-Base interactions energy: -408.498 where: short stacking energy: -179.365 Base-Backbone interact. energy: -0.815 local terms energy: -215.606485 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -54.968 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: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -588.900351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.900351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.900351 (E_RNA) where: Base-Base interactions energy: -402.401 where: short stacking energy: -175.481 Base-Backbone interact. energy: 1.586 local terms energy: -188.085418 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -53.524 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: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -505.410973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.410973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.410973 (E_RNA) where: Base-Base interactions energy: -322.846 where: short stacking energy: -145.108 Base-Backbone interact. energy: -0.939 local terms energy: -181.626408 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -45.073 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: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -318.420355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.420355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.420355 (E_RNA) where: Base-Base interactions energy: -164.888 where: short stacking energy: -94.467 Base-Backbone interact. energy: 0.980 local terms energy: -154.512975 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -12.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -211.610287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.610287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.610287 (E_RNA) where: Base-Base interactions energy: -73.764 where: short stacking energy: -68.855 Base-Backbone interact. energy: 1.279 local terms energy: -139.125529 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -4.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -203.772630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.772630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.772630 (E_RNA) where: Base-Base interactions energy: -88.955 where: short stacking energy: -53.665 Base-Backbone interact. energy: -1.735 local terms energy: -113.082491 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: 11.282 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: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -754.626007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.626007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.626007 (E_RNA) where: Base-Base interactions energy: -500.853 where: short stacking energy: -228.423 Base-Backbone interact. energy: -0.800 local terms energy: -252.972683 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -74.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -778.225782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.225782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.225782 (E_RNA) where: Base-Base interactions energy: -531.274 where: short stacking energy: -227.248 Base-Backbone interact. energy: -0.780 local terms energy: -246.171881 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -67.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -726.511064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.511064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.511064 (E_RNA) where: Base-Base interactions energy: -512.277 where: short stacking energy: -216.461 Base-Backbone interact. energy: -2.195 local terms energy: -212.039072 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -59.768 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: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -680.116623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.116623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.116623 (E_RNA) where: Base-Base interactions energy: -463.646 where: short stacking energy: -213.834 Base-Backbone interact. energy: -0.147 local terms energy: -216.323464 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -54.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -626.200456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.200456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.200456 (E_RNA) where: Base-Base interactions energy: -423.460 where: short stacking energy: -195.564 Base-Backbone interact. energy: 0.125 local terms energy: -202.865070 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -55.845 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: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -598.880192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.880192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.880192 (E_RNA) where: Base-Base interactions energy: -396.360 where: short stacking energy: -180.177 Base-Backbone interact. energy: -2.176 local terms energy: -200.343872 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -49.219 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: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -478.836223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.836223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.836223 (E_RNA) where: Base-Base interactions energy: -318.359 where: short stacking energy: -142.062 Base-Backbone interact. energy: -1.010 local terms energy: -159.466776 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -30.806 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: 475 Temperature: 1.250000 Total energy: -330.725099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.725099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.725099 (E_RNA) where: Base-Base interactions energy: -186.709 where: short stacking energy: -109.210 Base-Backbone interact. energy: -0.300 local terms energy: -143.715687 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -10.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -243.552496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.552496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.552496 (E_RNA) where: Base-Base interactions energy: -112.304 where: short stacking energy: -76.310 Base-Backbone interact. energy: -1.238 local terms energy: -130.010952 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -4.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -221.731472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.731472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.731472 (E_RNA) where: Base-Base interactions energy: -89.416 where: short stacking energy: -85.373 Base-Backbone interact. energy: -0.589 local terms energy: -131.726536 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -5.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -770.155628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.155628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.155628 (E_RNA) where: Base-Base interactions energy: -522.707 where: short stacking energy: -238.571 Base-Backbone interact. energy: -0.959 local terms energy: -246.490250 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -73.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -766.516342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.516342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.516342 (E_RNA) where: Base-Base interactions energy: -518.180 where: short stacking energy: -225.915 Base-Backbone interact. energy: -0.544 local terms energy: -247.792354 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -41.866 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: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -732.312404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.312404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.312404 (E_RNA) where: Base-Base interactions energy: -500.111 where: short stacking energy: -216.088 Base-Backbone interact. energy: -0.535 local terms energy: -231.666474 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -58.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -679.917025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.917025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.917025 (E_RNA) where: Base-Base interactions energy: -463.888 where: short stacking energy: -209.558 Base-Backbone interact. energy: -1.022 local terms energy: -215.006277 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -55.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -656.583800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.583800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.583800 (E_RNA) where: Base-Base interactions energy: -437.358 where: short stacking energy: -198.978 Base-Backbone interact. energy: -1.124 local terms energy: -218.101959 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -64.024 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: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -595.273313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.273313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.273313 (E_RNA) where: Base-Base interactions energy: -394.829 where: short stacking energy: -162.628 Base-Backbone interact. energy: -0.285 local terms energy: -200.159545 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -522.222131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.222131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.222131 (E_RNA) where: Base-Base interactions energy: -328.292 where: short stacking energy: -143.749 Base-Backbone interact. energy: -1.859 local terms energy: -192.071766 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -40.363 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: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -288.733613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.733613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.733613 (E_RNA) where: Base-Base interactions energy: -137.909 where: short stacking energy: -86.970 Base-Backbone interact. energy: -0.414 local terms energy: -150.410815 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -14.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -232.636897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.636897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.636897 (E_RNA) where: Base-Base interactions energy: -75.665 where: short stacking energy: -73.111 Base-Backbone interact. energy: 0.914 local terms energy: -157.885794 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -16.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -248.656360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.656360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.656360 (E_RNA) where: Base-Base interactions energy: -108.973 where: short stacking energy: -83.273 Base-Backbone interact. energy: -0.840 local terms energy: -138.843190 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -8.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -786.479311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.479311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.479311 (E_RNA) where: Base-Base interactions energy: -537.378 where: short stacking energy: -238.974 Base-Backbone interact. energy: -0.033 local terms energy: -249.068326 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -30.427 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: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -766.207445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.207445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.207445 (E_RNA) where: Base-Base interactions energy: -539.548 where: short stacking energy: -232.784 Base-Backbone interact. energy: -0.982 local terms energy: -225.677708 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -63.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -731.202434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.202434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.202434 (E_RNA) where: Base-Base interactions energy: -506.437 where: short stacking energy: -215.411 Base-Backbone interact. energy: -0.504 local terms energy: -224.261191 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -58.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -692.458893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.458893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.458893 (E_RNA) where: Base-Base interactions energy: -471.579 where: short stacking energy: -209.614 Base-Backbone interact. energy: -0.937 local terms energy: -219.942466 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -60.615 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: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -649.391182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.391182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.391182 (E_RNA) where: Base-Base interactions energy: -446.399 where: short stacking energy: -194.503 Base-Backbone interact. energy: -1.120 local terms energy: -201.871647 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -53.962 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: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -540.669122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.669122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.669122 (E_RNA) where: Base-Base interactions energy: -364.440 where: short stacking energy: -152.006 Base-Backbone interact. energy: -1.301 local terms energy: -174.928618 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -563.271243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.271243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.271243 (E_RNA) where: Base-Base interactions energy: -378.895 where: short stacking energy: -173.464 Base-Backbone interact. energy: -0.790 local terms energy: -183.586971 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -47.169 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: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -281.423285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.423285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.423285 (E_RNA) where: Base-Base interactions energy: -144.409 where: short stacking energy: -93.153 Base-Backbone interact. energy: 1.143 local terms energy: -138.156497 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -22.088 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: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -246.761156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.761156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.761156 (E_RNA) where: Base-Base interactions energy: -133.687 where: short stacking energy: -82.443 Base-Backbone interact. energy: 0.048 local terms energy: -113.121903 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -2.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -199.286393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.286393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.286393 (E_RNA) where: Base-Base interactions energy: -68.922 where: short stacking energy: -61.036 Base-Backbone interact. energy: -0.632 local terms energy: -129.732237 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -1.906 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: 478 Temperature: 0.900000 Total energy: -778.890879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.890879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.890879 (E_RNA) where: Base-Base interactions energy: -535.604 where: short stacking energy: -228.670 Base-Backbone interact. energy: -1.131 local terms energy: -242.156226 where: bonds (distance) C4'-P energy: -49.501 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -46.714 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -67.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -771.056295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.056295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.056295 (E_RNA) where: Base-Base interactions energy: -522.178 where: short stacking energy: -245.700 Base-Backbone interact. energy: -1.648 local terms energy: -247.230278 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -37.393 tors. eta vs tors. theta energy: -76.364 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: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -737.280268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.280268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.280268 (E_RNA) where: Base-Base interactions energy: -507.314 where: short stacking energy: -215.097 Base-Backbone interact. energy: -1.329 local terms energy: -228.637056 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -59.698 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: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -686.903975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.903975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.903975 (E_RNA) where: Base-Base interactions energy: -456.407 where: short stacking energy: -205.282 Base-Backbone interact. energy: -0.398 local terms energy: -230.098885 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -56.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -652.413961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.413961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.413961 (E_RNA) where: Base-Base interactions energy: -425.728 where: short stacking energy: -177.770 Base-Backbone interact. energy: -0.066 local terms energy: -226.620557 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -49.983 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -53.708 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: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -551.040232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.040232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.040232 (E_RNA) where: Base-Base interactions energy: -354.049 where: short stacking energy: -150.214 Base-Backbone interact. energy: -0.564 local terms energy: -196.426812 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -32.947 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: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -597.666969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.666969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.666969 (E_RNA) where: Base-Base interactions energy: -394.785 where: short stacking energy: -171.518 Base-Backbone interact. energy: -2.429 local terms energy: -200.452828 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -39.087 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: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -304.165794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.165794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.165794 (E_RNA) where: Base-Base interactions energy: -144.368 where: short stacking energy: -104.017 Base-Backbone interact. energy: 0.369 local terms energy: -160.166575 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -10.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -211.049430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.049430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.049430 (E_RNA) where: Base-Base interactions energy: -68.685 where: short stacking energy: -53.231 Base-Backbone interact. energy: -1.029 local terms energy: -141.335253 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: 2.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -215.117704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.117704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.117704 (E_RNA) where: Base-Base interactions energy: -96.926 where: short stacking energy: -60.933 Base-Backbone interact. energy: -0.890 local terms energy: -117.301963 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: 12.806 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: 479 Temperature: 0.900000 Total energy: -783.395035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.395035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.395035 (E_RNA) where: Base-Base interactions energy: -545.418 where: short stacking energy: -223.922 Base-Backbone interact. energy: -0.596 local terms energy: -237.380251 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -61.923 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: 479 Temperature: 0.950000 Total energy: -730.014539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.014539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.014539 (E_RNA) where: Base-Base interactions energy: -501.430 where: short stacking energy: -217.457 Base-Backbone interact. energy: 1.257 local terms energy: -229.841320 where: bonds (distance) C4'-P energy: -51.233 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -53.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -754.040689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.040689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.040689 (E_RNA) where: Base-Base interactions energy: -507.068 where: short stacking energy: -233.233 Base-Backbone interact. energy: -1.471 local terms energy: -245.502185 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -46.274 flat angles P-C4'-P energy: -30.798 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: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -669.557816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.557816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.557816 (E_RNA) where: Base-Base interactions energy: -465.098 where: short stacking energy: -197.225 Base-Backbone interact. energy: -0.248 local terms energy: -204.211786 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -55.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -691.993912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.993912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.993912 (E_RNA) where: Base-Base interactions energy: -466.749 where: short stacking energy: -200.972 Base-Backbone interact. energy: -0.978 local terms energy: -224.266450 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -59.041 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: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -601.210163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.210163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.210163 (E_RNA) where: Base-Base interactions energy: -397.445 where: short stacking energy: -170.031 Base-Backbone interact. energy: -1.562 local terms energy: -202.203760 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -545.729833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.729833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.729833 (E_RNA) where: Base-Base interactions energy: -365.174 where: short stacking energy: -151.904 Base-Backbone interact. energy: -0.859 local terms energy: -179.695991 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -274.371275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.371275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.371275 (E_RNA) where: Base-Base interactions energy: -141.197 where: short stacking energy: -79.274 Base-Backbone interact. energy: -1.179 local terms energy: -131.995225 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -1.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -230.601870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.601870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.601870 (E_RNA) where: Base-Base interactions energy: -91.596 where: short stacking energy: -74.541 Base-Backbone interact. energy: -0.665 local terms energy: -138.340094 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: 0.065 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: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -194.077635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.077635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.077635 (E_RNA) where: Base-Base interactions energy: -60.153 where: short stacking energy: -51.301 Base-Backbone interact. energy: -0.701 local terms energy: -133.224072 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: 2.547 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: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -785.831133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.831133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.831133 (E_RNA) where: Base-Base interactions energy: -539.568 where: short stacking energy: -223.436 Base-Backbone interact. energy: -0.945 local terms energy: -245.317700 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -63.419 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: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -752.622054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.622054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.622054 (E_RNA) where: Base-Base interactions energy: -532.539 where: short stacking energy: -220.562 Base-Backbone interact. energy: -0.348 local terms energy: -219.735027 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -61.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -701.157090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.157090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.157090 (E_RNA) where: Base-Base interactions energy: -484.679 where: short stacking energy: -213.805 Base-Backbone interact. energy: -1.007 local terms energy: -215.470881 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -69.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -686.316361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.316361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.316361 (E_RNA) where: Base-Base interactions energy: -468.479 where: short stacking energy: -213.249 Base-Backbone interact. energy: -1.466 local terms energy: -216.371437 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -62.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -676.573982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.573982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.573982 (E_RNA) where: Base-Base interactions energy: -455.052 where: short stacking energy: -198.321 Base-Backbone interact. energy: -1.204 local terms energy: -220.318725 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -52.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -598.585878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.585878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.585878 (E_RNA) where: Base-Base interactions energy: -396.008 where: short stacking energy: -170.093 Base-Backbone interact. energy: -0.341 local terms energy: -202.237286 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -49.840 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: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -566.300030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.300030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.300030 (E_RNA) where: Base-Base interactions energy: -381.839 where: short stacking energy: -151.681 Base-Backbone interact. energy: -1.282 local terms energy: -183.178790 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -269.112086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.112086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.112086 (E_RNA) where: Base-Base interactions energy: -116.360 where: short stacking energy: -88.267 Base-Backbone interact. energy: -1.847 local terms energy: -150.904990 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -13.287 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: 480 Temperature: 1.300000 Total energy: -235.953374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.953374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.953374 (E_RNA) where: Base-Base interactions energy: -99.770 where: short stacking energy: -52.412 Base-Backbone interact. energy: -1.460 local terms energy: -134.723563 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: 9.090 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: 480 Temperature: 1.350000 Total energy: -199.610853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.610853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.610853 (E_RNA) where: Base-Base interactions energy: -82.001 where: short stacking energy: -66.731 Base-Backbone interact. energy: 1.435 local terms energy: -119.044471 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: 3.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -792.478202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.478202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.478202 (E_RNA) where: Base-Base interactions energy: -549.987 where: short stacking energy: -233.018 Base-Backbone interact. energy: -0.598 local terms energy: -241.893479 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -34.095 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: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -747.780309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.780309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.780309 (E_RNA) where: Base-Base interactions energy: -516.825 where: short stacking energy: -236.393 Base-Backbone interact. energy: 0.151 local terms energy: -231.106291 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -32.201 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: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -736.903422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.903422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.903422 (E_RNA) where: Base-Base interactions energy: -495.445 where: short stacking energy: -220.207 Base-Backbone interact. energy: -0.405 local terms energy: -241.054343 where: bonds (distance) C4'-P energy: -49.533 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -63.077 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: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -714.613699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.613699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.613699 (E_RNA) where: Base-Base interactions energy: -486.925 where: short stacking energy: -218.487 Base-Backbone interact. energy: 0.047 local terms energy: -227.735417 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -65.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -655.849528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.849528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.849528 (E_RNA) where: Base-Base interactions energy: -439.233 where: short stacking energy: -197.354 Base-Backbone interact. energy: -0.421 local terms energy: -216.195883 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -63.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -576.104040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.104040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.104040 (E_RNA) where: Base-Base interactions energy: -391.405 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.478 local terms energy: -184.221104 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -516.263758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.263758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.263758 (E_RNA) where: Base-Base interactions energy: -326.957 where: short stacking energy: -142.621 Base-Backbone interact. energy: 0.008 local terms energy: -189.315151 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -262.477225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.477225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.477225 (E_RNA) where: Base-Base interactions energy: -129.019 where: short stacking energy: -80.468 Base-Backbone interact. energy: 0.393 local terms energy: -133.851137 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -0.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -214.859432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.859432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.859432 (E_RNA) where: Base-Base interactions energy: -68.824 where: short stacking energy: -68.084 Base-Backbone interact. energy: -1.574 local terms energy: -144.461389 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: 0.574 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: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -221.450177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.450177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.450177 (E_RNA) where: Base-Base interactions energy: -105.845 where: short stacking energy: -65.373 Base-Backbone interact. energy: -0.802 local terms energy: -114.802824 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: 3.427 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: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -787.571378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.571378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.571378 (E_RNA) where: Base-Base interactions energy: -532.960 where: short stacking energy: -223.264 Base-Backbone interact. energy: -1.541 local terms energy: -253.070130 where: bonds (distance) C4'-P energy: -53.319 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -61.281 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: 482 Temperature: 0.950000 Total energy: -771.709163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.709163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.709163 (E_RNA) where: Base-Base interactions energy: -537.140 where: short stacking energy: -238.265 Base-Backbone interact. energy: -1.514 local terms energy: -233.054341 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -64.895 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: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -714.329607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.329607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.329607 (E_RNA) where: Base-Base interactions energy: -477.764 where: short stacking energy: -192.225 Base-Backbone interact. energy: -0.763 local terms energy: -235.803373 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -54.207 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -54.791 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: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -733.079417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.079417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.079417 (E_RNA) where: Base-Base interactions energy: -499.642 where: short stacking energy: -205.665 Base-Backbone interact. energy: -0.147 local terms energy: -233.290377 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -66.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -650.070280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.070280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.070280 (E_RNA) where: Base-Base interactions energy: -430.985 where: short stacking energy: -227.028 Base-Backbone interact. energy: 2.338 local terms energy: -221.422934 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -66.614 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: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -517.014248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.014248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.014248 (E_RNA) where: Base-Base interactions energy: -335.572 where: short stacking energy: -143.491 Base-Backbone interact. energy: 0.601 local terms energy: -182.043603 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -535.112702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.112702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.112702 (E_RNA) where: Base-Base interactions energy: -357.101 where: short stacking energy: -162.479 Base-Backbone interact. energy: 0.414 local terms energy: -178.425969 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -224.426910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.426910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.426910 (E_RNA) where: Base-Base interactions energy: -91.345 where: short stacking energy: -75.140 Base-Backbone interact. energy: -0.425 local terms energy: -132.657078 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -7.786 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: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -255.364536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.364536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.364536 (E_RNA) where: Base-Base interactions energy: -118.932 where: short stacking energy: -67.277 Base-Backbone interact. energy: -2.749 local terms energy: -133.683250 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -2.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -193.174623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.174623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.174623 (E_RNA) where: Base-Base interactions energy: -70.920 where: short stacking energy: -69.327 Base-Backbone interact. energy: -0.637 local terms energy: -121.617614 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: 3.819 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: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -770.984818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.984818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.984818 (E_RNA) where: Base-Base interactions energy: -540.015 where: short stacking energy: -237.255 Base-Backbone interact. energy: -0.042 local terms energy: -230.927187 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -48.241 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -68.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -768.308459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.308459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.308459 (E_RNA) where: Base-Base interactions energy: -541.040 where: short stacking energy: -230.220 Base-Backbone interact. energy: 0.368 local terms energy: -227.636672 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -65.289 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: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -737.451749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.451749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.451749 (E_RNA) where: Base-Base interactions energy: -509.736 where: short stacking energy: -208.613 Base-Backbone interact. energy: 0.084 local terms energy: -227.800035 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -62.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -691.779769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.779769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.779769 (E_RNA) where: Base-Base interactions energy: -474.928 where: short stacking energy: -195.156 Base-Backbone interact. energy: -0.876 local terms energy: -215.975620 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -61.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -660.570413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.570413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.570413 (E_RNA) where: Base-Base interactions energy: -437.170 where: short stacking energy: -208.746 Base-Backbone interact. energy: -0.196 local terms energy: -223.204210 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -67.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -542.610978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.610978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.610978 (E_RNA) where: Base-Base interactions energy: -336.629 where: short stacking energy: -151.070 Base-Backbone interact. energy: -1.196 local terms energy: -204.786118 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -42.723 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: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -527.828281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.828281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.828281 (E_RNA) where: Base-Base interactions energy: -346.988 where: short stacking energy: -153.282 Base-Backbone interact. energy: -0.730 local terms energy: -180.110585 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -231.247923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.247923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.247923 (E_RNA) where: Base-Base interactions energy: -80.772 where: short stacking energy: -80.772 Base-Backbone interact. energy: -0.836 local terms energy: -149.640361 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -1.161 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: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -215.051751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.051751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.051751 (E_RNA) where: Base-Base interactions energy: -78.042 where: short stacking energy: -69.427 Base-Backbone interact. energy: 0.271 local terms energy: -137.280055 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -12.327 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: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -228.151291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.151291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.151291 (E_RNA) where: Base-Base interactions energy: -108.323 where: short stacking energy: -73.950 Base-Backbone interact. energy: -0.998 local terms energy: -118.830520 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -15.089 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: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -786.224689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.224689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.224689 (E_RNA) where: Base-Base interactions energy: -551.909 where: short stacking energy: -229.009 Base-Backbone interact. energy: -0.994 local terms energy: -233.321996 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -62.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -752.153207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.153207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.153207 (E_RNA) where: Base-Base interactions energy: -519.848 where: short stacking energy: -222.082 Base-Backbone interact. energy: -1.191 local terms energy: -231.114892 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -62.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -692.679760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.679760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.679760 (E_RNA) where: Base-Base interactions energy: -464.077 where: short stacking energy: -204.733 Base-Backbone interact. energy: -1.975 local terms energy: -226.628585 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -57.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -730.869428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.869428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.869428 (E_RNA) where: Base-Base interactions energy: -499.057 where: short stacking energy: -215.802 Base-Backbone interact. energy: 1.675 local terms energy: -233.487589 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -52.252 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -29.830 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: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -674.368552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.368552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.368552 (E_RNA) where: Base-Base interactions energy: -462.044 where: short stacking energy: -205.294 Base-Backbone interact. energy: -1.367 local terms energy: -210.957639 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -63.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -525.249820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.249820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.249820 (E_RNA) where: Base-Base interactions energy: -334.437 where: short stacking energy: -152.317 Base-Backbone interact. energy: -0.189 local terms energy: -190.623341 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -44.610 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: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -490.077118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.077118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.077118 (E_RNA) where: Base-Base interactions energy: -309.840 where: short stacking energy: -145.028 Base-Backbone interact. energy: -0.267 local terms energy: -179.970482 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -230.994251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.994251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.994251 (E_RNA) where: Base-Base interactions energy: -108.251 where: short stacking energy: -81.476 Base-Backbone interact. energy: 0.260 local terms energy: -123.003510 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -10.441 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: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -209.392891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.392891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.392891 (E_RNA) where: Base-Base interactions energy: -89.565 where: short stacking energy: -67.091 Base-Backbone interact. energy: -1.445 local terms energy: -118.382476 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: 3.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -204.217649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.217649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.217649 (E_RNA) where: Base-Base interactions energy: -59.259 where: short stacking energy: -57.935 Base-Backbone interact. energy: 0.660 local terms energy: -145.618386 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -4.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -771.175217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.175217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.175217 (E_RNA) where: Base-Base interactions energy: -533.535 where: short stacking energy: -221.299 Base-Backbone interact. energy: 1.166 local terms energy: -238.805887 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -64.096 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: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -754.912288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.912288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.912288 (E_RNA) where: Base-Base interactions energy: -503.303 where: short stacking energy: -218.982 Base-Backbone interact. energy: -0.923 local terms energy: -250.685632 where: bonds (distance) C4'-P energy: -49.005 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -66.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -699.300328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.300328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.300328 (E_RNA) where: Base-Base interactions energy: -466.978 where: short stacking energy: -198.187 Base-Backbone interact. energy: -0.853 local terms energy: -231.469371 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -55.667 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: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -726.198046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.198046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.198046 (E_RNA) where: Base-Base interactions energy: -494.543 where: short stacking energy: -221.871 Base-Backbone interact. energy: -0.363 local terms energy: -231.291743 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -63.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -654.133453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.133453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.133453 (E_RNA) where: Base-Base interactions energy: -433.532 where: short stacking energy: -205.988 Base-Backbone interact. energy: -1.669 local terms energy: -218.932833 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -59.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -567.408587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.408587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.408587 (E_RNA) where: Base-Base interactions energy: -372.732 where: short stacking energy: -171.174 Base-Backbone interact. energy: -0.242 local terms energy: -194.434810 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -25.926 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: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -453.048689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.048689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.048689 (E_RNA) where: Base-Base interactions energy: -284.847 where: short stacking energy: -127.533 Base-Backbone interact. energy: 0.132 local terms energy: -168.333508 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -27.071 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: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -257.249606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.249606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.249606 (E_RNA) where: Base-Base interactions energy: -104.333 where: short stacking energy: -79.971 Base-Backbone interact. energy: 0.126 local terms energy: -153.042802 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -50.972 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -8.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -229.116438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.116438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.116438 (E_RNA) where: Base-Base interactions energy: -86.977 where: short stacking energy: -86.437 Base-Backbone interact. energy: -1.837 local terms energy: -140.302656 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -9.081 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: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -216.870000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.870000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.870000 (E_RNA) where: Base-Base interactions energy: -104.053 where: short stacking energy: -55.574 Base-Backbone interact. energy: 0.874 local terms energy: -113.691405 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: 18.119 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: 486 Temperature: 0.900000 Total energy: -769.795277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.795277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.795277 (E_RNA) where: Base-Base interactions energy: -536.898 where: short stacking energy: -213.676 Base-Backbone interact. energy: -0.727 local terms energy: -232.170161 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -63.446 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: 486 Temperature: 0.950000 Total energy: -746.013072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.013072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.013072 (E_RNA) where: Base-Base interactions energy: -503.230 where: short stacking energy: -219.404 Base-Backbone interact. energy: -0.629 local terms energy: -242.154095 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -40.546 tors. eta vs tors. theta energy: -61.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -743.619353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.619353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.619353 (E_RNA) where: Base-Base interactions energy: -510.942 where: short stacking energy: -217.371 Base-Backbone interact. energy: -1.055 local terms energy: -231.621653 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -60.685 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: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -690.145803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.145803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.145803 (E_RNA) where: Base-Base interactions energy: -471.908 where: short stacking energy: -198.677 Base-Backbone interact. energy: -0.180 local terms energy: -218.057160 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -63.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -657.269673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.269673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.269673 (E_RNA) where: Base-Base interactions energy: -430.649 where: short stacking energy: -186.165 Base-Backbone interact. energy: -0.769 local terms energy: -225.851646 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -58.277 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: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -614.450851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.450851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.450851 (E_RNA) where: Base-Base interactions energy: -407.805 where: short stacking energy: -176.000 Base-Backbone interact. energy: 0.296 local terms energy: -206.941119 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -493.285640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.285640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.285640 (E_RNA) where: Base-Base interactions energy: -314.974 where: short stacking energy: -146.929 Base-Backbone interact. energy: 0.062 local terms energy: -178.374181 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -30.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -262.453503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.453503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.453503 (E_RNA) where: Base-Base interactions energy: -107.990 where: short stacking energy: -84.014 Base-Backbone interact. energy: -0.072 local terms energy: -154.391656 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -7.894 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: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -238.045216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.045216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.045216 (E_RNA) where: Base-Base interactions energy: -112.915 where: short stacking energy: -53.098 Base-Backbone interact. energy: -0.324 local terms energy: -124.806537 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: 6.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -214.615818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.615818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.615818 (E_RNA) where: Base-Base interactions energy: -85.021 where: short stacking energy: -70.676 Base-Backbone interact. energy: -1.562 local terms energy: -128.031941 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -29.672 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: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -771.469666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.469666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.469666 (E_RNA) where: Base-Base interactions energy: -535.169 where: short stacking energy: -213.144 Base-Backbone interact. energy: -1.698 local terms energy: -234.602084 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -37.136 tors. eta vs tors. theta energy: -57.702 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: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -748.021663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.021663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.021663 (E_RNA) where: Base-Base interactions energy: -516.780 where: short stacking energy: -217.520 Base-Backbone interact. energy: -0.053 local terms energy: -231.188229 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -53.082 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -61.314 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: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -746.903809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.903809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.903809 (E_RNA) where: Base-Base interactions energy: -508.074 where: short stacking energy: -230.963 Base-Backbone interact. energy: -1.129 local terms energy: -237.700708 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -38.545 tors. eta vs tors. theta energy: -69.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -688.904752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.904752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.904752 (E_RNA) where: Base-Base interactions energy: -465.392 where: short stacking energy: -207.333 Base-Backbone interact. energy: -1.305 local terms energy: -222.208061 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -61.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -655.002354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.002354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.002354 (E_RNA) where: Base-Base interactions energy: -447.481 where: short stacking energy: -166.934 Base-Backbone interact. energy: -1.064 local terms energy: -206.457922 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -646.539261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.539261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.539261 (E_RNA) where: Base-Base interactions energy: -432.368 where: short stacking energy: -185.397 Base-Backbone interact. energy: 0.846 local terms energy: -215.017247 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -55.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -492.112443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.112443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.112443 (E_RNA) where: Base-Base interactions energy: -320.175 where: short stacking energy: -155.008 Base-Backbone interact. energy: -1.537 local terms energy: -170.400253 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -35.037 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: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -275.969443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.969443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.969443 (E_RNA) where: Base-Base interactions energy: -133.140 where: short stacking energy: -85.501 Base-Backbone interact. energy: 1.330 local terms energy: -144.159646 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -14.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -223.753543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.753543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.753543 (E_RNA) where: Base-Base interactions energy: -87.396 where: short stacking energy: -65.290 Base-Backbone interact. energy: -0.882 local terms energy: -135.475591 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -1.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -218.283559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.283559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.283559 (E_RNA) where: Base-Base interactions energy: -87.126 where: short stacking energy: -70.461 Base-Backbone interact. energy: -1.598 local terms energy: -129.559046 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: 1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -764.823567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.823567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.823567 (E_RNA) where: Base-Base interactions energy: -530.025 where: short stacking energy: -224.871 Base-Backbone interact. energy: 1.066 local terms energy: -235.864956 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -60.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -758.530131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.530131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.530131 (E_RNA) where: Base-Base interactions energy: -524.915 where: short stacking energy: -234.629 Base-Backbone interact. energy: -1.160 local terms energy: -232.454906 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -53.092 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -63.283 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: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -704.872787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.872787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.872787 (E_RNA) where: Base-Base interactions energy: -467.467 where: short stacking energy: -215.473 Base-Backbone interact. energy: -0.675 local terms energy: -236.731006 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -69.048 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: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -712.286373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.286373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.286373 (E_RNA) where: Base-Base interactions energy: -498.279 where: short stacking energy: -209.187 Base-Backbone interact. energy: 2.844 local terms energy: -216.850776 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -55.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -639.602776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.602776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.602776 (E_RNA) where: Base-Base interactions energy: -431.497 where: short stacking energy: -187.588 Base-Backbone interact. energy: 0.692 local terms energy: -208.798320 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -51.088 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: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -653.754965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.754965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.754965 (E_RNA) where: Base-Base interactions energy: -455.290 where: short stacking energy: -183.210 Base-Backbone interact. energy: -1.075 local terms energy: -197.389968 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -46.703 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: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -525.305157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.305157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.305157 (E_RNA) where: Base-Base interactions energy: -342.828 where: short stacking energy: -144.557 Base-Backbone interact. energy: 1.322 local terms energy: -183.799318 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -294.128931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.128931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.128931 (E_RNA) where: Base-Base interactions energy: -147.300 where: short stacking energy: -77.321 Base-Backbone interact. energy: -1.846 local terms energy: -144.982930 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -25.709 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: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -233.772307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.772307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.772307 (E_RNA) where: Base-Base interactions energy: -102.895 where: short stacking energy: -82.436 Base-Backbone interact. energy: 5.029 local terms energy: -135.906009 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -5.041 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: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -193.450215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.450215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.450215 (E_RNA) where: Base-Base interactions energy: -62.950 where: short stacking energy: -58.010 Base-Backbone interact. energy: -0.977 local terms energy: -129.522673 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: 4.988 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) out arg RESULTS//1/IDI2-AS1_HuR-fd2c6ef5_01 DONE DONE DONE DONE DONE DONE